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1. eese 80 ZO ITI MAM MCT ACG es cuia ioc necare A oniceseionseesue ec oseientesccteonedariuetasnceetico c 8l DNA GOUT ICE OG Cooiconessctsdeent stpesoncodede E SERT ERES a dM euo BC nspESadcHUINn E RUNE 82 2 2 1 4 3 Example of Chemical Mixture Tool CMT Design eessssse 83 2 2 b Emergency Response Guidance 25 ceo rt EERIU id eei ees Yes da oo Ud opi EE FR PEDE EQ ados dais 84 2 21 6 ITO CO Domenico Mode m 84 2 2 1 6 1 Domenico Analytical Model Equation 2 0 0 0 ccccccccccccccccesseeseeeeeeeeeeeaeeeeees 84 2 2 1102 Graphical Interface and Data Entry ccsccxd ncsenicnccsumedectuensmxbesaseetecemiedaces 85 2 2 1 6 3 Comparison to Existing Screening Models sees 91 2 2 1 6 4 Graphical Plume Output and Application eeesseeeeeeeeeeeeeees 92 Dd Nac SEROBDIESDOODUIDE a as aisaticaiercs cuss asesatceintaecn E T REEN 93 2 2 2 Task 6 Estimate the Fate and Transport Parameters for Representative Mixtures 94 22 251 Konsente MIXTOS ereere ineei tes DEs atout T 94 22 22 Tool Results of Representative MIXtures ccccccccccccessssesseeceeeeeeaeeseeeeeeees 94 2225 Fate and Transport Modeling of Representative Mixtures 104 2 2 2419 TASS IVE Simulation IS CSHTES oco ent sencnccudancentsccanct sarees secenedbsanseabsccenerbeicis 105 2 2 2 3 2 MOFAT Simulation Results 00 0 ccccccccsssseseeeeeeeeeeeaeeseeeceeeeeee
2. Diffusity in Aerobic Half Water cm s 1 32E 05 7 20E 06 T TTE 06 1 02E 05 8 60E 06 8 49E 06 8 50E 06 life time days 1 10E 00 1 10E 04 1 10E 04 1 60E 01 2 20E 01 1 00E 01 2 80E 01 Anaerobic Half life time days 4 30E 00 1 10E 04 1 10E 04 7 20E 02 2 10E 02 2 28E 02 3 60E 02 4g Column H to M are the columns in typology table Column H and in the Typology table were calcualted using Equation 13a 13 b 13 b1 in the report 49 Column N Column D in Step 2 1 Column E 20 Column O Column M 40 8745 to convert Hendy s Law Constant to unitless Tool Step 2 2 of Example 1 Partitioning between organic carbon and water Ki oc 1 00E 00 2 76E 02 8 50E 03 5 90E 01 1 82E 02 3 63E 02 4 43E 02 Henry s Law Constant atm m mole 4 66E 06 3 04E 00 1 80E 00 5 55E 03 6 64E 03 T 88E 03 5 18E 03 Partitioning between mix and water Ki mw 9 83E 02 3 07E 05 6 08E 04 2 96E 02 1 16E 03 4 20E 03 4 12E 03 Partitioning between air and water Ki aw 1 90E 04 1 24E 02 7 36E 01 2 27E 01 2 71E 01 3 22E 01 2 12E 01 9l 1 64E 00 2 11E 00 2 10E 00 2 90E 01 5 f3E 01 8 53E 01 8 53E 01 1 00E 02 Male fraction 1 34E 01 2 51E 01 2 49E 01 3 44E 02 5 80E 02 1 01E 01 1 01E 01 1 19E 03 Coefficient 3 92E 00 1 29E 00 1 26E 00 1 24E 00 1 28E400 1 26E 00 1 22E 00 6 365E 01 Column B is from Column E in Step 2 2 Calumn C is the
3. Ki om Kimu 5 Ki mu Sree wmv sar 108E 01 174601 83633 293 1326 01 85706 6 eas 05 4 Gasoline 5 Ed 17 5 EA Liquid 1170 LI 0 194 EXEIE 63454 BLL EU 216E 03 1 02E 01 221 04 16 031 2026 01 05 1826 05 LR AE 3 amp P 4 Trimethulpenta 540 84 1 Flammable Liquid 1262 0 251 e e E e a 140E 05 6 61E 03 4 02E 01 e8 4038 TATE 02 7 20E 06 9 93E 06 Components 110 54 3 Flammable Liquid 1208 240 272 ozs 86 oes e 48 203 424 oso 333E 04 387E 02 232E 00 3378 200E 0 7 77E 06 107E 05 M otthe Misture Ti 43 2 Flammable Liquid ii 0034 78 oss 139 4 288 384 065 179E 02 540E 04 3 68E 02 amp 80E 02 102E 05 14E 05 16 720 3 108 88 3 Flammable Liquid 1234 70 amp 0 0 068 f58E Ue 125E 04 3 51E 02 amp T E 02 8 60E 06 1196 05 1 Ethulbenzene 100 414 Flammable Liguid n75 120 103 owm we osz 48 1 z250 a27 osp 205E 03 524E 05 107E m 7A E 02 8496 06 1i7E 05 10 228 i 3547 6 Flammable Liquid 1307 120 104 owm we oss 3i osa eer 464 oer 320E 03 206E 05 amp 53E 02 735E 02 8506 06 117E 05 Tz Note BEN ooo c M A E M I Oa Column B to E are linked to typology table S Column F ta H are linked to step 1 Column lI J L N O P V W X and Z are linked to Step 2 2 Column K is linked to Column F in Step 3 2 final A modification was performed
4. and half life time which can be used to simulate the characteristics of non aqueous phase liquid NAPL where applicable in soil water and air In tests with 11 representative mixtures including gasoline methyl tertiary butyl ether MTBE blended gasoline ethanol blended gasoline coal tar paint ink lacquer thinner and drycleaner solvent the tool has been versatile at estimating the fate and transport prop erties of hazardous mixtures Hydrocarbon Spill Screening Model HSSM Multiphase Flow and Multicomponent Transport Model MOFAT and BIOSCREEN AT are used as screening models to simulate the fate and transport of selected mixtures in subsurface Ben zene toluene ethylbenzene and xylene BTEX particularly benzene was selected as the target compound to analyze the impact of ethanol and MTBE on gasoline based on the equivalent spill scenarios of oxygenate free gasoline because benzene is the most mobile gasoline derived contaminant that possesses significant toxicity and groundwater impact Results indicated that the presence of 2096 ethanol may cause a benzene plume in ground water to be 3096 longer than that in equivalent gasoline under anaerobic conditions while there were no significant changes in benzene transport under aerobic biodegradation The MTBE addition to gasoline does not significantly affect the gasoline component transport However the effect of MTBE itself on the environment is a concern due to MTBE s high wat
5. 01 1 26E 01 1 17E 00 853E 01 1 26E 1 16E 00 7 81E 03 115E 03 9 36E 02 60 7096 Note Repeat Step 3 1 3 Tool Step 3 1 4 of Example 1 ec Com ponent Ethanol 2 2 4 Trimethylpentane Hexane Benzene Toluene Ethylbenzene Aylene Water Note Step 3 1 Final Equilibrium in Mixture NAPL Phase Act Coefficient 1 69E 01 1 06E 00 1 06E 00 1 16E 00 1 21E 00 1 17E 00 1 16E 00 9 APE 02 Male fraction 4 36E 04 3 T1E 01 3 09E 01 4 24E 02 g 43E 02 1 26E 01 1 26E 01 1 04E 03 Moles 2 966 03 2 11E 00 2 10E 00 2 60E 01 5 f2E 01 3 53E 01 9 53E 01 f 07E 03 1056 stop 0 01 0 01 0 07 0 01 0 0195 0 01 0 01 9 46 13 Column B to D Reiterating Step 3 2 2 and stop when Column E is 1096 solubility mg L 1 50E 02 2 66E 05 1 99E 5 2 46E 04 5 81E 04 9 STE404 3 98E4 04 1 40E 02 solubility MW Density mole L g mole g mL 3 26E 03 2 33E 00 2 31E 00 3 17E 01 5 31E 01 3 39E 01 3 40E 01 f 79E 03 100 01 0 75 Column E Cloumn C Column C in step 3 1 previous Column C in Step 3 1 previous Column F Column G MW in Typology table 5 Column G Column C Column J 1000 Column H and using equation xri where xi is the molar fraction of component in Column C Y is the component property of MW and density 8 Column J Column H Column I Tool Step 3_1 Final of Example 1 Vc Example
6. 1 20100203 atunitac d Open A 01D0125 xluniTar j 20091123 unifac fx er 4 20091103 unifac amp 012607 Livonia Proposed WES 04 07 09 bal El Save As duh Print A Prepare g Send ug Pyhlish Ej P Clase Facel Options Popular Formulas Fudid ins Proafting Trust Center inarte BA gpgsticatson Askin Conditianal Sam Wizard Custam YML Data Date Smart tag lists Euro Currency Tools Financial Symbol Smart tag lists Headers and Footers Hidden Rows and Columns Hidden Wrorkshects Internet Assistant VBA Invisile Content Lookup Wizard Reiourtes Sover amp dd in EFocurment Erias Acd inm add in Acratat POFMsaks Acrobat POFRMaKe Done thon tdanage Excel Addins Save Hame Location Type Advanced Artie Application Acd d ins Acrobat POP Maker Office COM Addin Cou TOPO Maken Office PORMOMcesoadimdil COM Add in Cama Analysis Toolfak fice Office 2 Lbrany Anasi AMALA Excel Add in anal ToolPak VEA CO ucvOfficelz Library Analyses ATEVEBAEIN XLAN Ewrel Add in Person Name iC utlook e mail recipients Publisher Adobe Systems Incorparalted Lacation Progam File adobe Adobat 7 POR aker Offices POF kO eedi d Using the Office button pictured to left will show the following m Hu E E H Here the user will select the highlighted button at the bottom Excel Options which will all
7. 295 Ethanol 54 17 5 0 205 Trichloroetk 79 01 6 0 216 Tetrachloro 127 18 4 0 285 541E405 2 ATE400 J 52E405 1 57E 00 4 T3E 02 1 04E 02 T TAE401 1 96E 03 2 11E 01 3 54E 02 4 49E 05 5 62E 06 1 50E 01 2 02E 01 T 90E 02 T 20E 02 1 64E 05 1 32bE 05 9 10E 06 8 20E 06 7 00E 00 1 10E 00 3 60E 02 3 65E 02 5 00E 00 4 30E 00 1 65E 03 1 656403 7 00E 00 7 00E 00 1 66E 02 7 55E 02 4 55E 06 4 66E 06 3 85E 03 T TTE 02 2 1TE 01 3 34E 01 T ATE402 T 650E 403 1 85E 04 1 90E 04 4 03E 01 7 23E 01 j Water 9 Note 49 Column C Column G in Step 1 44 Column D solubility yi xi Si ColumnC Setp2 T column K typology Column M 12 Column E Column D typology Column G 43 Column F Column E 55 6 the sum of Column E Here assume 1 1 NAPL to Water volume ratio With the adjust of the ratio the calculation will be different 44 Column G to L are the columns in typology table 45 Column M Column P in Step 2_1 16 Column N Column M 40 8745 to convert Hendy s Law Constant to unitless If there are no components in the mixture with parameters in Column AZ and BA cosolvency parameter in the typology table this step is the final step of Module 3 If there are 47 any components in the mixture with cosolvent parameters further solubility and organic carbon partitioning coefficient calculations in step 3 1 Step 2 2 of Example 2 6 56 1 64 17 65 79 01 56 127 18 4 Male fracti
8. contain your data entry at any point After completing it click the Search button on this form and results will be displayed note entering nothing in the input box will result in all items in the registry being returned alphanumerically IICAL MIXTURE TOOL Search Form a x To return a component to the main form select it from the resulting list and click the Add to by Chemical by Cas EN iat Mixture button Only one anonym of a Potens Bil tese 1 chemical is in the tool database therefore searching by CAS will be the most convenient OUNI Results Count 32 means to find an input component 1 3 5 triethyrIbenzene ld ivamethrlbencene If you do not see the component you are looking 1 3 5 Trinitro 2 6 dimethyl tert butybenzene e I 1 3 Dichlorobenzene for you may use the Clear button to reset this 1 Ethyl4 methyb e R aae lienee form and try again If a desired chemical cannot Pecd bscr ui robengene be found either by chemical name or CAS Bebsdcb rzene search the desired chemical 1s not in the tool Butrlbenzene Chlorobenzene datab ase Diethrbenzene somer not specitied gt Ethyhbenzene Fluorobenzene Hexachlorobenzene Add to Mixture 3 2 Reset the Tool Set Volume Ratio of NAPL Water Ed The nonaqueous phase liquid NAPL groundwater interfacial Conservatively the tool sets the default N APL water volume ratio as equilibria are environmentally 1
9. decay for the source concentration based on the assumption of continuous source plume Effective soil porosity Soil total porosity Constituent retardation factor Abbreviations and acronyms used without definitions in TRB publications AAAE AASHO AASHTO ACI NA ACRP ADA APTA ASCE ASME ASTM ATA ATA CTAA CTBSSP DHS DOE EPA FAA FHWA FMCSA FRA FTA HMCRP IEEE ISTEA ITE NASA NASAO SAFETEA LU TCRP TEA 21 TRB TSA U S DOT American Association of Airport Executives American Association of State Highway Officials American Association of State Highway and Transportation Officials Airports Council International North America Airport Cooperative Research Program Americans with Disabilities Act American Public Transportation Association American Society of Civil Engineers American Society of Mechanical Engineers American Society for Testing and Materials Air Transport Association American Trucking Associations Community Transportation Association of America Commercial Truck and Bus Safety Synthesis Program Department of Homeland Security Department of Energy Environmental Protection Agency Federal Aviation Administration Federal Highway Administration Federal Motor Carrier Safety Administration Federal Railroad Administration Federal Transit Administration Hazardous Materials Cooperative Research Program Institute of Electrical and Electronics Engineers Intermodal Surface Transportation Efficie
10. for chemicals which have less accuracy for the solubility due to the ALUNIFAC bias on the activity coefficients particularly for aliphatic hydrocarbons If the water solubility of a chemical generated from the tool is five times offset the reported data in Typology table the solubility of that chemical in a mixture Column F in Step 3 2 finaly Offset Values T JRRRERERSRARRRRERARRRERRRRRERTRAERERARZRSHRARERERRRGRAESRRARRSRRRRRGRAERRRTRRRRRRRRRRRZRSARRRRRR GETERGRIERZRRRGRRAGRR RERRRGRRRRRRRRRRRRRR RERRRGRIESRRRRZRRRRRRRRZERTRGERRRRRRTRRRRRRARZRR RRRRR RARRRRRRRRRRRRGRRRRRGRARRRRRRRRRRRRRRRRRGROEGRRRGRRRRZRRRRRARRR RRRERRRRARRZRSARGRRRRR RRRRRERRRGRRRRRRGRR RERRRR RRRRRRRRRRRRZRR RRRRRGRRRRRRRRRRRRRTRARSRRRGRRRERRERRRRGRARRZRARRRRERERRRZRARRZRRRRRRTRR RERRRSRERTRRRRRRRRRRGRRRRRGRGRRRRRRRRRERRRRRRR RZERRRHRRRRERGRXRRRGRARRR RSRERRRRRRGRRRRRRRRRRRRRRRARRRRZRRRRRRRR RERRRGRRRRRRRTERRRRRRIRRRGAEGRRRRRRRRRRRTRARAR RRRERZRRRRRRRRERGRIERTRR GRTRERTRAERTRRRRRRRARRRRRRRRARGERRRRGRRRRZRARR RRRRER RRRRRRERRRRRZRRRGRAERZRGRARRRRHRRRRRERRRRGRARRR RRRRR HARRRRRRERRRRRR RRRRRGRRRRRERERERRRERERRR RR Column Q Column G in Step 3 1 final Column G in Step 3 2 final T Column R Column S Column Q 2 Column S Column O in Step 2 2 Column G in Step 3 2 Final Column H Column G in Step 3 2 Final for pure chemicals This modification incorporates the cosolvency effect on the partitioning Column U Column L in Step 2 2 Column G in Step 3 2 Final Column H Column G in Step 3 2 Final
11. for pure chemicals This modification incorporates the cosolvency effect on the organic carbon partitioning Be sik yagi ec eC tc aerate MOT eect la soe MOM nh POMA ANUS KM ATQNE a a SA HMM MM MO CMM MM nS Pi cM nt UNT OMM MOM M MM USE m Cell Q4 to Y4 using equation xiYi where xi is the molar fraction of component in Column H Y is the component property of the associated columns zi Column Y Column X Cell P4 Water Viscosity in Typology table at input temperature Equation 13 in the report Column Z and AA are linked to Typology table for each component which are compiled from available data Howard et al 1991 Handbook of Environmental Degradation Rates Mackay et al 2006 Jandbook of a Fhysical Chemical Properties and Environmental Fate for Organic Chemicals 25 zs M 4 W ModelPlume ERG Pure Component Output Stepi Step2 1 Step2 2 Step3 1 Step3 2 Step3 1 2 Step3 2 2 Step 3 2 Fmnal Step 3 1 3 Step3 1 4 Step 3 1 Final fa Output Table of Example 1 cl g 5 Partitioning Partitioning Partitioning T 7 Suis Aerobic us DOT Mole Surface Interfacial _ i Diffusivity Diffusivity Diffuzivity Anaerobic Et z s Viscosity between miz between air between air PEERS E Y Halflife 3 Pure Component CAS Hazardous Fractio Solubility Pressure Tension Tension in air in Water in Mizture d Halflife ri e ui Ni mPa s and water and miz and water e 5 Time ti 4 as
12. is out of the tool database the current tool will not be able to generate the property for the particular mixture and simulate the fate and transport in subsurface Detailed information concerning the development performance and application of the tool as well as the individual programs e g Universal Functional Activity Coefficient UNIFAC model Raoult s Law and the Cosolvency Log Kow Model contained within it can be found within the theoretical section of the tool development manual If there are any issues that are not resolved by the manual please contact HSA Engineers amp Scientists at 239 936 0789 or hsa ftm hsa env com 53 54 LIST OF ACRONYMS AND SYMBOLS AAR API ATSDR BTEX BTS CAMEO CAS CFS CHEMTREC DGAC DNAPL DOE DOT EAWAG EPA EPIWIN FDEP FGCU HAZMAT HMCRP HSDB HSSM IAFC IRIS ISI IUPAC KOPT LFER LNAPL LSER LSST MHMI MIT MOFAT MSDS NAPL Association of American Railroads American Petroleum Institute Agency for Toxic Substances amp Disease Registry benzene toluene ethylbenzene and xylene Bureau of Transportation Statistics Computer Aided Management of Emergency Operations Chemical Abstract Service registry number which is unique identification for chemicals It is also referred to as CAS RN Commodity Flow Survey Chemical Transportation Emergency Center Dangerous Goods Advisory Council Dense Non aqueous Phase Liquid U S Department of Energy U S Department
13. is the recommended setting which will result in the prompt mentioned above A higher security setting will not allow the tool to run and a lower security setting may allow potentially malicious macros to run without prompting if the user 1s concerned Once this setting has been changed the tool must be closed and re opened in order to proceed Excel 2007 Recent Documents 20100203 unifac ZA Z00100125 xlumiTac 20091123 udunifac 20091103 xunifac 012697 Livonia Proposed WES 407 09 Conyert Save Dyre AJ Print Prepare Sand Pyblich BWweReBeLBeUL Close ae Se ee Se ee eee ee eee commo mom T x Exit Excel Pomular E TIR uz IN oA aon rng HOC jet Helo beep pour documents tafe ancl pour computer secure and healthy Formas Proofing Pratecting your guivacy Klicrasoft canes about your giii For recae informacion about mow kinosi Crffice Esce helps 1a protect pour priarg please see the paizsry rksEemaents Customize dodir em vi Repountes Phe Trust Center combems security and prise petting There setjingi help beep your computer Pr a ee patate Vo racemiand al seu fo nal dumga Raid pingi Trust Center G Here the user will select the highlighted button at the bottom Excel Options which will allow access to a number of application settings On the next window navigate first to the Trust Center 1 and then open the Trust Center Settings 2 47 48 Truitted Pu
14. mole fraction based an Calumn B Column D if the ALUNIFAC results from Column C Tool Step 3 1 of Example 1 LL Mole fraction Act Coefficient 1 491586E 00 2 61E 02 5 94E 00 5 89 513E 06 1 21E 07 4 05E 04 3 45452 7E 05 5 05E 07 92E 03 9 53252E 04 1 1E 05 1 50E 03 4 945 96E 04 6 66E 06 6 62E 03 2 031310E 04 3 56E 06 1 746404 2 0665049E 04 2 2E 04 5 559000E 01 1 00E 00 Column B Column B in Step 3_1 1 Column N in Step 2 2 Here assume 1 1 NAFL to Water volume ratio With the adjust of the ratio the calculation will be different So water mole ts 55 6 Cell B10 in Step 3 1 Column C is the mole fraction based on Column B 15 Column D if the XLUNIFAC results from Column C Tool Step 3 2 of Example 1 8l 147E 01 2 11E 00 2 10E 00 2 89E 01 5 T3E 01 o 8 53E 01 Xylene 8 53E 01 10 Water 1 08E 01 Mote Mole fraction 2 08E 02 3 00E 01 2 99E 01 4 10E 02 8 14E 02 1 21E 01 1 21E 01 1 53E 02 Act Coefficient 1 03E 01 1 06E 00 1 06E 00 1 17E400 1 21E 0 1 16E400 1 16E400 3 33E402 13 Column B Column B in Step 3 1 1 Column N in Step 2 2 Here assume 44 Column C is the mole fraction based on Column B Column D if the ALUNIFAC results from Column C 16 Column E Cloumn C Column C in step 3 1 Column C in Step 3 1 Tool Step 3 1 2 of Example 1 09 2895 19 8376 19 8376 19 43 19 73 19 8056 19 8056 1190 93 6l Note Mole tract
15. of Transportation Swiss Federal Institute for Environmental Science and Technology U S Environmental Protection Agency Estimation Program Interface Suite Florida Department of Environmental Protection Florida Gulf Coast University Hazardous Materials Hazardous Materials Cooperative Research Program Hazardous Substance Data Bank Hydrocarbon spill screening model International Association of Fire Chiefs Integrated Risk Information System Institute for Scientific Information International Union of Pure and Applied Chemistry Kinematic Oily Pollutant Transport Linear Free Energy Relationship Light non aqueous phase liquids Linear Solvation Energy Relationship Linear Solvation Strength Theory Managing Hazardous Materials Incident Massachusetts Institute of Technology Multiphase Flow amp Multicomponent Transport Model Material Safety Data Sheets Non aqueous Phase Liquid NIST NOS NTSB OPP TRB TSG UN NA Aerobic t Anaerobic tj a Ww G TJ ug m Eu Ww Ww i am 7N i aw 7N i mw K OC Qa a D gg onrgsvr R N X B 95 National Institute of Standards and Technology Not Otherwise Specified National Transportation Safety Board Office of Pesticide Programs Transportation Research Board Transient Source Gaussian Plume United Nations or North American Identification Numbers The half life time of a component under aerobic conditions The smaller the half life time
16. outside the tool s domain Future work may be focused on the ex pansion of the typology table database to a larger database to simulate mixtures that consist of more chemicals In addition further research is needed to update the xIUNIFAC param eters with the latest available data For example as the largest database the commercial UNIFAC still lacks parameters for some halogenated compounds and new pharmaceutical compounds This study is focused on the mixture source zone property estimate Therefore the chem ical property parameters were calculated based on the assumption that the NAPL and groundwater reach equilibria for individual components The kinetic process of the inter action zone was not considered and the interaction between the NAPL source zone and the dissolved plume in groundwater was not modeled in this study For example half life time was produced by the tool for anaerobic and aerobic conditions from the typology table which does not represent site specific decay Although the tool generates property parame ters with a factor of 5 0 field assessment is necessary to further calibrate the tool for modi fication to simulate the field spill scenarios The tool will not be able to assess the property changes with the temporal NAPL composition changes or the decay in the downgradient groundwater For example the rapid transfer of ethanol from gasoline into the water in the vadose zone e g small volume spills may not change t
17. sponsors of the Hazardous Materials Cooperative Research Program do not endorse products or manufacturers Trade or manufacturers names appear herein solely because they are considered essential to the object of the report Published reports of the HAZARDOUS MATERIALS COOPERATIVE RESEARCH PROGRAM are available from Transportation Research Board Business Office 500 Fifth Street NW Washington DC 20001 and can be ordered through the Internet at http www national academies org trb bookstore Printed in the United States of America THE NATIONAL ACADEMIES Advisers to the Nation on Science Engineering and Medicine The National Academy of Sciences is a private nonprofit self perpetuating society of distinguished scholars engaged in scientific and engineering research dedicated to the furtherance of science and technology and to their use for the general welfare On the authority of the charter granted to it by the Congress in 1863 the Academy has a mandate that requires it to advise the federal government on scientific and technical matters Dr Ralph J Cicerone is president of the National Academy of Sciences The National Academy of Engineering was established in 1964 under the charter of the National Academy of Sciences as a parallel organization of outstanding engineers It is autonomous in its administration and in the selection of its members sharing with the National Academy of Sciences the responsibility for advis
18. to rank the relative impacts to soil and groundwater future research is needed to compare the concentrations in subsurface to EPA clean up levels and to consider the cost and time frame of active reme diation compared to natural attenuation This module may be designed to estimate the cost of the most commonly used remedial approaches e g groundwater pump treat air sparg ing soil vapor extraction chemical oxidation and enhanced natural attenuation at different time frames after the incident spills The current version of the chemical mixture tool provided on CRP CD 90 was designed and tested to work with the PC version of Microsoft Excel Additional research may be needed to modify the tool to work with a Mac system Contents of Contractor s Final Report for HMCRP Project 06 Final Report Contained on CRP CD 90 X EO 08 E01 B c c S 4 4 n4ntttEtttttnn n M Iv X CONE BGR ccc vi LIST OF ACRONYMS AND SYMBOLS eee eere eere rennen nnn nnn nnn viii ABSTRACT m xi AUTHOR ACKNOWLEDGEMENTS 2 3 ruo nera exec EoaSgEEu EE KE EEFX e EE PEuE ERES Exe eu ER Exe n aniani xi 105 180 B EY Bie VY Por cc ES 1 CHAPITER T INERODUE TION ceinumaueihcmuEeSEi Ri NU EEEE EE EEEa 1 Ll JBACRORNOUNIS 5 5 200 02 2599 99520820210 9 8 0 89 0 00 00 28 mcs 0eiesu utes aisi esi s buses o sie ER UE I L2 3SSCOPEOP WORE Gere en ueni eee ee 2 CHAPTER
19. was developed by the United States Department of Transportation U S DOT Select one component and click the Emergency Response Guide button and it will take the user to the interface of appropriate emergency response guides according to the U S DOT Hazardous Class and United Nations Identification Number UN assigned to the component for proper shipping as shown below Clicking the Return to Table button at the bottom of the ERG will take the user to the current output interface POTENTIAL HAZARDS EMERGENCY RESPONSE FIRE OR EXPLOSION FIRE HIGHLY FLAMMABLE Will ba oasily ignited by heat sparks or flames CAUTION All these products havea very low flash point Use of water spray when Vapors may form explosive mixtures with air fighting fire may be inefficient Vapors may travel lo source of ignition and Mash back CAUTION Far mixtures containing alcohol or polar sobent alcahol resistant fear may Most vapors are heavier than air They will spread along ground and collect in iow or be more affective confinad areas sewers basements tanks Small Fire Vapor explosion hazard indoors outdoors o in sewers Dry chemical CO watar spray or regular foam These subsiances dasignated wih a P may polymerize explosively when healnd or Large Fire invalvad ina fire Water spray lag of regular foam Runelf da sewer may create Tire ar explosion hazard lisa waterspray or log do nol uss straight streams Containersmay explode when heated
20. 008 developed by the US Department of Transportation is specified for each hazardous material A simplified version of Domenico s model is also included to simulate chemical fate and transport in groundwater This main limitation of the tool is that it cannot be used for all chemical substances with the database of approximately 740 components derived from literary research and interviews with professional personnel based on hazardous material classification and commodity flow survey and incident reports The intended application domain is for liquid organic chemicals particularly petroleum and related compounds Inorganic and organometallic chemicals generally are outsidethe tool s domain Information concerning the development performance and application of the CMT as well as the individual programs contained within it are located under the Help Tab and included within the Operation Manual Additional assistance and information can be obtained by contacting HSA Engineers amp Scientists at 239 936 0789 or hsa tm hsa env com 3 TOOL INPUT AND EXECUTION 3 1 Tool Input Parameters Interface and Help Button On the Tool input interface click the Help button on the right top corner and the Help menu will open to illustrate the input interface functions as shown below 1 2 3 4 5 6 7 8 9 10 9 Reset Tool by Mars C by Veluma Mixture Name Enter the mixture name The default is Mixtur
21. 1 to simulate the scenarios of large volume spills or those near a significant for the fate and contaminant zone where significant cosolvent may occur The actual transport of a solute in the field ratio may be from 1 1 to 1 10 depending on the incident scenarios The s olubility or p artitionin g of a The nonaqueous phase liquid NAPL roundwater interfacial solute in a mixture is a function of equilibria are environmentally significant for the fate and transport of the fraction of the compound in a solute in the field The solubility or partitioning of a solute in a the mixture the presence of mixture is a function of the fraction of the compound in the mixture cosolvents in the mixture and the the presence of cosolvents in the mixture and the mixture to water mixture to water ratio For ratio example ethanol in ethanol blended gasoline will partition into aqueous phase and only at certain concentration levels 1 e 5 For example ethanol in ethanol blended gasoline will partition into aqueous phase and only at certain concentration levels i e 5 volume fraction in water subsequently increase the solubility of hydrocarbons in gasoline volume fraction in water Subsequently increase the solubility of hydrocarbons in Please enter the new ratio for other cases gasoline Conservatively the tool sets the default NAPL water i r volume ratio as 1 1 to simulate the scenarios of large volume spills or Commit Can
22. 162 8 CHAPTER 3 FINDINGS AND APPLICATIONS eere rennen nnn 163 S CPEXPOLOOST TABLE e a a tede ree EU EE 163 32 CHEMICAL MIXTURE TOOL DESIGN AND APPLICATION 164 33 FATE AND TRANSPORT OF ETHANOL BLENDED GASOLINE 164 CHAPTER 4 CONCLUSIONS AND RECOMMENDATIONS 165 tI CONCLUSION S E PIN 165 4 2 LIMITATIONS AND FURTHER RESEARCH RECOMMENDATIONS 165 1301003 14 DL 84 Us tec C 168 Appendix A Interview Questionnaire and Interview Last eese A Appendix B Collected Chemical Properties aerarii osuere Veto paa has du Egan anie aUo ge Vosa eate dale B 1 Appendix C Top Ranked Hazardous Materials Reported for Incidents or Transported C 1 Appendix D Major UN NOS Hazardous Materials eeeeeeessseeseeeeennnneeeeennn D 1 Appendix B Review or Screening Models usse oos one EFE en Mie Sorated Rida tact AN UD Perd E I Appendix F Classification of Hazardous Materials Transported eeeeeeessuss F 1 Appendix G Evaluating UNIFAC Cosolvency and LSER Methods esuussss G 1 Appendix H Tool Design Process x AMG sais estate inca Etage usi RR ace AU Uta nah nee Tou EROS iro be abe UE H 1 Appendix I Synthetic Gasoline and Retail Gasoline Compositions eeeeeeess
23. 2 Chlorinated Solvents The mixture components and the mass fractions are shown in the Input Interface below Mixture Tool CHEMICAL MIXTURE TOOL Adiust Rati m Mixture Name Enter Component Fraction Module 2 Temperature 293 Ik Page 1 L by Molar Fraction COMPOUNDS Methanol dla 10 Ehanl i dle ww p TacMometden zeme k 5 po COo E L Input Interface of Example 2 GC B Parameter Emenency Notes Response Guide TABLE OF FATE AND TRANSPORT PARAMETERS OF CHEMICAL MIXTURE E piri Partitionia Partitioaiag US DOT water Surface Interfacial etweecn g between between air Aerobic Anaaecrobic Mixture Hazardows Class Solubility Pressure Tension Tension mix aad air and mix and water Halflife Halflife Time mgiL mm Hg mNim mM m citi Ki Time day day n m Ki rm Bu eet ol MO EEE 7958 00 oso 217E 0 313E 03 632E 04 372 077 1506 01 164E 05 HEIL MA M Components of Eme sess fmmeitqor wo f o fes ozs ig xm nes a ae on t oem isis stor en no 0 31 202E 01 132E 05 the Mixture a eal E OG GG 2m ue a e rnc ue cu Tetrachloroethylene 127 18 4 Poison 1897 soo 403 0295 we 162 324 1w 356 soo 069 181 03 5256 05 9536 02 2041 340 720E 02 amp 20E 06 i22E 05 365 1653 22 Column Z and AA are linked to Typology table for each component 23 M M Mode Plume ERG P
24. 2 RESEARCH APPROACHES eere eere enne nnne nnne nnn nnn nnn 5 20 DHASEILAPPEOACDLES 21 999 2 90899919 999209202 98 P c5 c9 e Nen e S Deeh uUo vus sU Une ei 5 2 1 1 Task 1 Literature Review and Expert Interview eeseeeeeeeennneene 5 2 1 2 Task2 Identify Data Sources and Collect Readily Available Data 7 Z2 External Electronic and Text Databases eeeeesssssseeeeeeeeeeennnnnn 7 251 252 Existing SOT aie scrret n nr ae us Mare ida a UMSO pMod MMC qS SENE 8 22 3 Thermodynamic Calculation of Pure Chemuicals sss 8 2 1 2 4 Properties of Chemical Mixture cccccccccccssssessecceceeeeaeeeeseecceeeeeeaaaaseeeeeees 8 2 1 3 Task 3 Tool Design Conceptual Model 0 cc ccccccccccccccssseseeeceeceeeaeeeeseeeeeeeeeeaaas 8 2 1 3 1 L mp ONO ON hi sesse n e sister eios EEE 8 2 1 9 2 Fle al emi Cal Mir UU CS oo csantercccsasoncweneovossiaiensdersennaneeasundonsne de UN wee o NE IURI NUS 10 2 1 3 2 1 Solubility Sm of Chemical Mixture in Aqueous Phase 11 2 1 3 2 2 Effective Vapor Pressure Pm of Chemical Mixture ssss 11 2 1 3 2 3 Other Properties of Chemical Mixture eese 11 2 1 3 2 4 Partitioning between Chemical Mixture and Water Air Soil Phases 13 2 1 3 2 5 Degradation of Mixture Source Ky cccccccccssssssseecceeeeceaeeeseeecec
25. 3 1 2 Step3 2 2 Step 3 2 Fmal Step3 1 3 Step3 1 4 Step3 1 Final 92 Nu Pure Component Output Table of Example 1 el h j oo C D Step 1 Inputs and conversions Synthetic gasoline CASE y J masso i massidensity vol 95 massi MW Molar fraction Ethanol 2 2 4 Trimethylpentane Hexane Benzene Toluene Ethylbenzene o Xylene 54 17 5 540 84 1 110 54 3 71 43 2 108 86 3 100 41 4 35 4 7 5 12 821 46 247 36 652 3 414 9 106 13 841 13 635 2 3 A 5 5 ri Jg 10 11 12 13 14 15 16 Total 134 715 E Temperature K F Mate Column C Red color highligthed are the input data of the mixture Temperature is an input parameter too which will be used in viscosity and diffusion coefficient calculation Column D Column C density in typology table Column E Column D Cell D7 100 Column F Column C molecular weight in typology table Column G Column F Cell Fr 100 Tool Step 1 of Example 1 vl JEN G H Step 2 1 Mixture Phase Properties Mole Malar Molar Surface X Interfacial Activity Individual Total Compound CAS fraction in Concentration MW Densty Volume Tension Tension SS 5 Y Coefficient Vapor Vapor NAPL mole mole g ml ml Mm mMn 099 ami Adice aoe 3 Ethanol 61 175 0 194 1 638 395E 00 6 36E701 224 Trimethylpentane 540 841 0 251 2414 129E400 159E401 Hexane 110 543 025 2 402 12
26. 6E 00 4 79E 01 Benzene 71432 0 034 0 29 8958 075 11872 2328 2200 053 124E400 4 05E 00 Toluene 108 88 3 0 068 0 573 127E 00 2 46E 00 Ethylbenzene 100 414 0 101 0 853 126E 00 1 23E 00 o Xylene 95476 0 101 0 853 1 22E 00 8 16E 01 Total 1 00 8423 2 Note Column C Column G in Step 1 Column D Column C Column G 1000 Column E to H using equation xii where xi is the molar fraction of component Y is the component property of MW density molar volume and surface tension Equation 8 10 in the report Column using equation aj yy 10 3 7 21 In X5 Xw dynes cm where Xa mole faction of organic phase in water Xw mole faction of water in organic phase which are the final results of the reiterateing calculation step 3 2 3 and Step 3 1 5 in this example Equation 11 in the report Column J using equation 2xi Yi J where xi is the molar fraction of component n is the total component number Yi is the component viscosity calculated F using different equations for each group chemcicals Equation 12 and 12a in the report Columnu K is the activity coefficiency of component in the mixture calculated using XLUNIFAC with the input of component molar fraction and the group info in 18 typology table Column U to AJ using input temperate 2933 K Equation 20 to 20b4 in the report 49 Column L will be yi xi VPI yi is the activity coef in column K Vpi is the puer compound vapor pressure in typolgy Tabl
27. E DATA TYPES Continuous a N N N Conc mg L Ca 2482 64 Distance from the Source ft Width ft 50 Benzene Estimated Plume After Years The Return to Table button below the plume illustration will return the user to the main output sheet Located to the right of the plume illustration are the entry parameters used to generate it These are the generic parameters which can be adjusted to fit the specific conditions in question The concentration partition coefficient and half life are calculated by the mixture tool blue borders with a red font and should not be changed Please use the Help button below the input area to access detailed data entry instructions as shown below Click the Return to Plume button to return to the screening model interface 44 Return to Plume Help on How to Run the Screening Model This Domenico Screening Model is built in the Chemical Mixture Tool to simulate the transport in groundwater using a plume for each component of the input hazardous material Some of the input parameters of this Screening Model can be modified to represent the site specific conditions while several parameters are entered directly from the tool results e g organic carbon partition coefficient K first order degradation half life time and solute concentration The cell shaded with a green background is the simulation time in years A time range of 0 99 years can be input to simulate the c
28. HAZARDOUS MATERIALS COOPERATIVE RESEARCH PROGRAM REPORT 2 Sponsored by the Pipeline and Hazardous Materials Safety Assessing Soil and 5 Groundwater Impacts of Chemical Mixture Releases from Hazardous Materials Transportation Incidents TRANSPORTATION RESEARCH BOARD OF THE NATIONAL ACADEMIES TRANSPORTATION RESEARCH BOARD 2010 EXECUTIVE COMMITTEE OFFICERS CHAIR Michael R Morris Director of Transportation North Central Texas Council of Governments Arlington Vice CHAIR Neil J Pedersen Administrator Maryland State Highway Administration Baltimore EXECUTIVE DiRECTOR Robert E Skinner Jr Transportation Research Board MEMBERS J Barry Barker Executive Director Transit Authority of River City Louisville KY Allen D Biehler Secretary Pennsylvania DOT Harrisburg Larry L Brown Sr Executive Director Mississippi DOT Jackson Deborah H Butler Executive Vice President Planning and CIO Norfolk Southern Corporation Norfolk VA William A V Clark Professor Department of Geography University of California Los Angeles Eugene A Conti Jr Secretary of Transportation North Carolina DOT Raleigh Nicholas J Garber Henry L Kinnier Professor Department of Civil Engineering and Director Center for Transportation Studies University of Virginia Charlottesville Jeffrey W Hamiel Executive Director Metropolitan Airports Commission Minneapolis MN Paula J Hammond Secretary Washington State DO
29. Move containers from fire area il you can do i Lerifeott risk Kady liquide ans lighter than waler Fire invelving Tanks or Car Traller Loads Substance may be transported hol Fight fire rom maximam distance or use unmanned hope holders or monitor nazzlas If molten aluminum is involvad refer to GUIDE 168 Cool containers with flooding quanti amp es of waler until wall alter fire is out ALTH Withdraw immediately in case of rising sound from venting safety devices or diseolaratian of bank ALWAYS slay away from tanks enguiledin fire Farmassive fire usa unmanned hose halders or monitor nozzles if ihis is impossible wilhdraw from area and bt fine bore SPILL OR LEAK PUBLIC SAFETY ELIMINATE allignifion sources no smoking Bares sparks or llamesin immediate area CALL Emergency Response Telephone Numberan Shipping Paper first i All equipmentused when handling the produc must be grounded Shipping Paper not avaliable or no answer referto appropriate telephone Danotteuch ce walk through spilled material Stop leak if you cam do it without risk number listad onthe inside back cover E tani eias Wy h finad pret As an immediate precautionary moasure iselate spill or leak area for al least 50 meters HAN RUNE Malye tats hy oe ees ha aid Ev arce 150 feet in all directions Avapor suppressing foam may be used to reduce vapors Keep unauthorized personnel away Absorb of cover with dry earth sand or other non combus
30. T Olympia Edward A Ned Helme President Center for Clean Air Policy Washington DC Adib K Kanafani Cahill Professor of Civil Engineering University of California Berkeley Susan Martinovich Director Nevada DOT Carson City Debra L Miller Secretary Kansas DOT Topeka Sandra Rosenbloom Professor of Planning University of Arizona Tucson Tracy L Rosser Vice President Corporate Traffic Wal Mart Stores Inc Mandeville LA Steven T Scalzo Chief Operating Officer Marine Resources Group Seattle WA Henry G Gerry Schwartz Jr Chairman retired Jacobs Sverdrup Civil Inc St Louis MO Beverly A Scott General Manager and Chief Executive Officer Metropolitan Atlanta Rapid Transit Authority Atlanta GA David Seltzer Principal Mercator Advisors LLC Philadelphia PA Daniel Sperling Professor of Civil Engineering and Environmental Science and Policy Director Institute of Transportation Studies and Interim Director Energy Efficiency Center University of California Davis Kirk T Steudle Director Michigan DOT Lansing Douglas W Stotlar President and CEO Con Way Inc Ann Arbor MI C Michael Walton Ernest H Cockrell Centennial Chair in Engineering University of Texas Austin EX OFFICIO MEMBERS Peter H Appel Administrator Research and Innovative Technology Administration U S DOT J Randolph Babbitt Administrator Federal Aviation Administration U S DOT Rebecca M Brewster President and COO Am
31. Z previous Column C in Step 3 2 previous 0 99 18 38 Column E calculated based on Column C Cell E10 55 6 Column B10 in Step 3 1 2 Here assume 1 1 NAPL to Water volume ratio With the adjust of the ratio the calculation will be different So water mole is 55 6 Cell B10 in Step 3 1 15 16 Column F Column G MW in Typology table 17 Column G Column C Column J 1000 Column H and using equation 2xi Yi where xi is the molar fraction of component in Column C Y is the component property of 18 MW and density 13 Column J Column H Calumn 20 Tool Step 3 2 Final of Example 1 LZ 2 95E 03 2 11E 00 2 10E 00 2 88E 01 Mole fraction 4 35E 04 3 11E 01 3 09E 01 4 23E 02 Act lt 10 Coefficient stop 1 62E 01 1 06E 00 1 06E 00 1 18E40 572E 01 842E 02 121E 0 8 53E 0 125E 01 117E 00 1 8 53E 01 125E 01 1 16E 0 2 1 99E 0 2 93E 03 6 4 E 02 Note Column B Column B in Step 3 1 Column B in Step 3 2 final Set as previous value if negative Cell B10 SUM B4 B9 Step 3 2 4JTB10 Step 3 2 4J1C10 Step 3 1 3JID10 1 Step 3 2 4J1C10 Step 3 2 4JTIB10 Step 3 1 3J1D10 Tool Step 3 1 3 of Example 1 CC Male Act fraction Coefficient 2 96E 03 4 36E 04 1 69E 0 211E4 00 3 11E 1 06E 0 2 10E 00 3 09E 1 06E40 Benzene 2 Our u1 e4E Uz T loc 6 B 288E 01 424E 02 1 18E 0 Toluene 5 72E 01 843E 02 1 21E 0 8 553E
32. ai 124 3x3 70 69 0968 Component 4 Color Coding The Color Coding button 1 1s designed to compare the properties of a component to its pure phase using different colors Clicking the button will toggle the color coding on and off The Color Coding button 1 will shade parameter Water Solubility through Anaerobic Half Life time based on the specific parameter in that column in the mixture compared to that same parameter as a pure compound e The Lime Green color represents the ratio of the property less than 5 0 which indicates that there are no significant changes in the property of the mixture compared to the pure chemical e The Orange color represents the ratio of the property between 5 0 and 10 0 indicating that there are slight changes in the property of the mixture compared to the pure chemical e The Red color represents the ratio of the property greater than 10 0 indicating that the chemical mixture may have a dramatic effect on the property of a component e The Blue color highlights the major mixture NAPL transport properties in the unsaturated zone 41 Return to Table lus output interface presents the fate and transport parameters of the mput chemical mixture and its components zenerated by the Chemical Mixture Tool In addition there are four chckable buttons on this interface which help to interpret the tool results and with the application of the tool results Color Coding 1s designed to comp
33. alph J Cicerone and Dr Charles M Vest are chair and vice chair respectively of the National Research Council The Transportation Research Board is one of six major divisions of the National Research Council The mission of the Transporta tion Research Board is to provide leadership in transportation innovation and progress through research and information exchange conducted within a setting that is objective interdisciplinary and multimodal The Board s varied activities annually engage about 7 000 engineers scientists and other transportation researchers and practitioners from the public and private sectors and academia all of whom contribute their expertise in the public interest The program is supported by state transportation departments federal agencies including the component administrations of the U S Department of Transportation and other organizations and individu als interested in the development of transportation www TRB org www national academies org COOPERATIVE RESEARCH PROGRAMS CRP STAFF FOR HMCRP REPORT 2 Christopher W Jenks Director Cooperative Research Programs Crawford F Jencks Deputy Director Cooperative Research Programs William C Rogers Senior Program Officer Charlotte Thomas Senior Program Assistant Eileen P Delaney Director of Publications Ellen M Chafee Editor Rachel Kirkland Senior Editorial Assistant HMCRP PROJECT 06 PANEL Thomas Moses Spill Center Hudson MA Chair Craig Bar
34. are the properties of a component to its pure phase using different colors Clicking the button will toggle the color coding on and off The Lime color represents the ratio of the property less than 5 0 which indicates that there are no significant changes in the property of the mixture compared to the pure chemical E The Orange color represents the ratio of the property between 5 0 and 10 0 indicating that there are slight changes in the property of the mixture compared to the pure chemical LEES The Red color represents the rato of the property greater than 10 0 mdicating that the chemical maxture may have a dramate effect on the property of a component BE The Blue color highlights the major mature NAPL transport properties m the unsaturated zone Parameter Notes is designed to interpret the physical and chemical parameters and terms used m the output table Click the Eeturn to Table button to return to the current output interface Go To Component Plume is designed to simulate a component plume m a saturated groundwater aquifer with default hydrogeologic characteristics Click on any component then check Go To Component Plume and it will take the user to an interface of the Domenico Analytical Model designed by HSA where a plume of the component is shown with the associated model mput parameter a Help button is included to help the users understand how to simulate the Fate and transport of a component in groundwater Clicki
35. asasscsseceuscecesececteesereesaesasesssesenccecessceseceserse Color Coding Parameter INOLGS m De Mi IIO Dastinssero eni idee eo EE E QUO PUTES ERR UOCE PA DUU Emergency Response Guidebook ERG 2008 eee eee eee eee eee ee eere eee ene WOU CS p m Zudjustns NIOCEO DeCUEID EE E iss Yasssi po 00d do EXER E E TEE aee TE OE adu de Adding the ERROR Function for Screening Model eee eee ecce eere Spreadsheet Related ProDIe i a uesickesescabat A AEN E OAE General 33 34 1 REQUIREMENTS Excel Program tested using versions 2003 and 2007 A Microsoft Windows PC Currently not available in Mac Atleast 256 MB of system RAM Recommended 3 0 Ghz CPU 2 04 Ghz Parallel or Multi core CPU 2 STARTING THE PROGRAM The tool is designed in Excel using Visual Basic for Application VBA requiring Excel Macros to operate Macros are written inside the tool to operate the toolbar buttons or help icons and repeat the steps of common calculations 2 1 Excel 2003 Depending on your macro security settings you may see one of the following three messages when you open the Excel file 1 Secur rity Warni unc tool 20100201 xlunif ac xk cortans macros Seah TOY Coni VINE REUN EEA Sareea but if the Macros are disabled because the security level i set to High a
36. biligmarg Macto Settings Pat mingi in documents malin a uiad kacian Truited Leta add m C DeranWw ad macros without notricabon Disable ui macros with nation krme Setieegs x Deiene ali maigi excegt digitelhy tigeed macr t Mere ster Ensbir all macros nad recommanded potentially dangerous rode can runi Erga rilage Bar Py Macro Seblings Exterral Cortent trust access to the YEA project objed mode Pady Option Finally the user can change the security setting under Macro Settings Selecting Disable all macros with notification 1s recommended and will result in the same behavior described in this document Anything higher will prevent the tool from running while anything lower will permit potentially malicious macros to run without prompt Once this setting has been changed the tool must be closed and re opened in order to proceed 5 2 Adding the ERROR Function for Screening Model The tool will automatically turn on the Analysis Toolpak in Excel as an Add in to run the screening model If it fails to turn on the ERROR Function in the Analysis Toolpak a note will show as pictured below If this function 1s not available the data source calculations for the plume will result in VALUE Or NAME errors and no chemical plume will be shown Mixture Tool CHEMICAL MIXTURE TOOL Mixture Name Enter Component Fraction M RE by Volume Temperature 293 k ae Generating Outp
37. cel the near contaminant zone where significant cosolvent may occur The actual ratio may range from 1 1 to 1 10 depending on the incident scenarios Every time when the tool is opened it is automatically reset to a 1 1 ratio Please enter the new ratio for other cases 3 3 Running the Tool After the Run button is clicked on the main form a series of simple checks will be performed to ensure the input is complete If itis an action bar and series of status messages will appear to inform you of the current action the tool is taking and to let you know that it is working This may take several minutes based on the number of components path through the tool and CPU speed of your computer 4 OUTPUT AND INTERPRETATION After the tool has finished running an output interface will be displayed as shown as below The default output page will provide a summary table of the fate and transport property parameters of your input mixture as well as a number of calculated values further to the right of what is shown here In addition there are four buttons 1 through 4 and a Help button 5 that will display a basic summary of each button s function from within the tool itself 40 Go To Component ERIS Response Guide o TABLE OF FATE AND TRANSPORT PARAMETERS OF CHEMICAL MIXTURE US DOT Hazardons ohir Mole Class va Fraction Components of the n 110 54 3 qid F3 T3291 39 7 Mixture rene esa FimmeheLe
38. curs Screening models as well as detailed computationally intensive models exist to charac terize site specific impacts on soil and groundwater from hazardous materials releases These models require various fate and transport parameters as input which are generally available for pure chemical compounds However these parameters are typically unavail able for many of the commonly transported hazardous materials mixtures such as herbi cides paint cleaning compounds motor oil antifreeze gasoline and ethanol Under HMCRP Project 06 HSA Engineers amp Scientists was asked to 1 define and cat egorize the environmental hazards to soil and groundwater of pure chemicals and mixtures 2 identify sources and collect readily available data on fate and transport properties 3 develop a typology and identify and classify common solvents and mixtures that are likely to be transported 4 develop a typology to estimate the key parameters for different chem ical mixtures 5 design a tool to characterize predict and communicate the impact of chemical mixtures in soil and groundwater environments and to estimate the fate and trans port parameters of chemical mixtures released to soil and groundwater as a result of haz ardous materials transportation incidents 6 using the tool estimate the fate and transport parameters for 5 to 10 representative mixtures commonly transported and apply existing basic screening models to estimate impact to s
39. e m Temperature Required Enter the desired temperature Temperature Unit Unit of associated temperature Default is Kelvin Component Fraction Method by which ratio of components will be defined Page Selection Once a certain number of components have been entered additional pages will appear and can be toggled between here Component Input Enter the component by either name or CAS number Ratio of Components Based on 4 enter the amount of each component in the mixture Function Buttons l Search Allows a search of the registry by CAS or name details below 2 Clear Selections Resets the form ds Run Begins the calculation process and produces output Total Displays the sum of 7 Must be 100 by Mass or Volume 1 0 by Molar Fraction for the tool to proceed Reset Tool Click to reset the tool at various mixture water ratios 37 38 11 Help Illustrate the Input Interface and functions Searching the Compound Registry e lool ER MICAL MIXTURE TOOL Search Form Clear Search E by Chemical C by CAS h ud Contains Starts writh ODHIND3 Ends with ature When the Search button is clicked on the main form the above window will open Using the radio buttons select which registry you would like to search The drop down menu will allow you to limit the way in which you search the registry to items which begin with your data entry items which end with your data entry or items which
40. e Column K Equation 1 in the report 20 Column M is the sum af Column K Equation 6 in the report Tool Step 2 1 of Example 1 SI 2 3 4 5 6 7 9 8 D Compound Ethanol Hexane Benzene Toluene o Xylene 0 Water 12 Note 2 2 4 Trimethylpentane Ethylbenzene CAS fraction in 64 17 5 540 84 1 110 54 3 71 43 2 108 88 3 100 41 4 95 47 6 Column C Column G in Step 1 Mole NAPL 0 194 0 251 0 25 0 034 0 068 0 101 0 101 Solubility mg L 7 68E 05 7 88E 01 2 98E 00 T 64E 01 4 56E 01 2 16E 01 2 20E 01 Solubility mole L 1 65E 01 3 83E 04 3 06E 03 1 77E 03 8 32E 04 4 59E 04 2 94E 04 Emu F Solubility mole fraction 2 29E 01 3 11E 01 3 09E 01 4 24E 02 8 43E 02 1 26E 01 1 26E 01 G P AN Step 2 2 Aqueous Phase Properties Activity Coefficient in water 1 94E 00 8 65E 02 2 49F 02 1 11E 02 2 55E 02 4 65E 02 5 42E 02 Diffusity in Air cm s 2 02E 01 7 A1E 02 2 00E 01 8 80E 02 8 70E 02 7 A0E 02 7 35E 02 44 Column D solubility yi xi Si ColumnC Setp2_1 column K typology Column M Eugation 2 in the report 4 15 Column E Column D typology Column G 16 Column F Column E 55 6 the sum of Column E Here assume 1 1 NAPL to Water volume ratio With the adjust of the ratio the calculation will be different 17 Column G is the results of XLUNIFAC from Column F
41. e utilized to estimate the properties of a mixture The tool results can be used to determine whether shipping certain chemicals separately or in mixtures will have significantly higher costs if an incident occurs aiding in the emer gency planning costs The tool results can be used to estimate the relative costs and time frames of cleanup after an incident occurs The tool can also be used by remediation engi neers to provide better remediation alternatives given the availability of different properties of mixtures versus pure chemicals For example regulators and scientists could use the tool to estimate the properties of novel additives in future fuel formulations and thereby provide key inputs for determining the transportation facility upgrade and assessing environmental transport of these compounds using external screening models Tool Limitations and Future Research Recommendations The main limitation of the tool is that it cannot be used for all chemical substances con tained in the database of approximately 740 components derived from literary research and interviews with professional personnel based on hazardous material classification and com modity flow survey and incident reports That said data for new chemicals can be added as pure phase information becomes available The intended application domain is for liquid organic chemicals particularly petroleum and related compounds Inorganic and organometal lic chemicals generally are
42. earch Program TCRP The committee concluded in TRB Special Report 283 Cooperative Research for Hazardous Materials Transportation Defining the Need Converging on Solutions that the need for cooperative research in this field is significant and growing and the committee recommended establishing an ongoing program of cooperative research In 2005 based in part on the findings of that report the Safe Accountable Flexible Efficient Transportation Equity Act A Legacy for Users SAFETEA LU authorized the Pipeline and Hazardous Materials Safety Administration PHMSA to contract with the National Academy of Sciences to conduct the Hazardous Materials Cooperative Research Program HMCRP The HMCRP is intended to complement other U S DOT research programs as a stakeholder driven problem solving program researching real world day to day operational issues with near to mid term time frames HMCRP REPORT 2 Project HM 06 ISSN 2150 4849 ISBN 978 0 309 15527 4 Library of Congress Control Number 2010941499 2010 National Academy of Sciences All rights reserved COPYRIGHT INFORMATION Authors herein are responsible for the authenticity of their materials and for obtaining written permissions from publishers or persons who own the copyright to any previously published or copyrighted material used herein Cooperative Research Programs CRP grants permission to reproduce material in this publication for classroom and not for profi
43. ed for the Screening Model may cause this issue Please see the troubleshooting section 5 1 for detailed assistance 3 The plume graphs seem to move around or change size The screening model plume is generated by Excel Standard Chart Wizard This is a feature of Excel When graph scales are altered to accommodate different plotted data the physical size of the graphs will change slightly sometimes resulting in a graph that spreads out over the fixed axis legends The research team has adjusted the graph scale 1 e axis scale and the plume display contours according to the plume sizes However users still can manually resize the graph to make it look nice again by double clicking on the graph and resizing it refer to the Excel User s Manual 5 4 General Most unexpected abnormal behavior can be resolved by e Restarting Excel e Rebooting your computer or e Returning to the original zipped document and re extracting a fresh copy of the tool This tool s main limitation 1s that it cannot be used for all chemical substances with the database of 740 components derived from literary research and interviews with professional personnel based on hazardous material classification and commodity flow survey and incident reports The intended application domain is for liquid organic chemicals particularly petroleum and related compounds Inorganic and organometallic chemicals generally are outside the tool s domain If the desired chemical
44. eeeeaeaeeeees 14 A E Non Ideal Chemical Mixtures esses 14 2 1 3 3 1 Activity Coefficient in a Mixture Phase ce eccccccccccceeseeeeeeceeeeeeeeeeeeees 15 2 1 3 3 2 Partitioning between Chemical Mixture and Water Air Soil Phases 15 2 1 3 3 3 Co solvency Effect in Aqueous Phase esee 16 2 1 3 3 4 Salinity and pH Effect in Aqueous Phase eeeeeseeeeeeeeee 17 2 1 3 3 5 Effective Solubility Sm and Vapor Pressure Pm of Chemical Mixture 18 2 1 3 3 6 Other Properties of Chemical Mixture essere 18 2 1 3 4 Review OF Screening Models oorr ruben opo cetsnevanscanchiautemnaasscnctianeseedauacanens 18 2 1 3 5 Preliminary Design of the Tool and Communications ccccseeeeeeeeeeees 19 2 2 PI ENATS PIE Societ ener enn ee Pte nen nein eee nee eee ere eee 21 2 2 1 Task 5 Chemical Mixture Tool CMT Design sees 69 2 2 1 1 Modals P ALB DU s 69 22 Lb Theoretical Back StOUin uude pep abonado rreus ea RE EENE EE 69 252 14 52 Eval ation of xi INDIEN urs sasnpasseosesdema RU BEEF uos m RTI DOEEHor eaS ranei TI 2 2 12 Module 2 Cosolvency Log Kow Model esses 78 221 21 Theoretical Background ession a AE E A L a 78 2 2 1 2 2 Co solvency power and log Kow Correlation Parameters 79 2 2 We heredis Roa M Eo e E E 80 2 2 1 4 Chemical Mixture Tool CMT Development
45. eeeeeees 116 2 2 2 3 3 BIOSCREEN AT Simulation Results 2 00 cccccccccccccsseeeeeeceeeeeeaeeeeeees 130 222 Comparison and Analysis of Transport Properties and Simulation C haraete EISUl6 Sc oues genius piden Un UNE S KIRUEN D BURN T UI E gerUEU EO SIME TE 134 2 2 2 4 1 Analysis of HSSM Results for Gasoline esses 134 2 2 2 4 2 Analysis of MOFAT Results for Gasoline seeeeeeeeeesssss 143 2 2 2 4 3 Analysis of BIOSCREEN AT Results for Gasoline 148 2 2 2 4 4 Summary of Screening Model Analysis eeessseeeeeeeee 150 2 2 3 Task 7 and Task 8 Tool Refinement and Report seeeeeeeeeese 151 2231 Chemical Mixture Tool CMT Evaluation and Calibration 151 2 29 dh Viscosity S ODITDOTISOD a esu o ooxcae Hemos doux Piensa dune EE EEE EN Ea 152 2 2 3 1 2 Interfacial Tension Comparison cccccccccsssseseeeeccceeeeaeeeseeeceeeeeeeaeeeeees 153 2 2 3 1 3 Partition Coefficient of BTEX into Water from Gasoline 154 2 2 3 1 4 Calibration and Verification of Total Effective Solubility 155 2 2 5 2 Sensitivity and Uncertainty Analysis of Chemical Mixture Tool CMT 157 2 2 9 2 SEBSTLUIES ZATIO E T RARE E eodd 157 PSP AS SPAIN BTE IHR UNS MEGA ESTEE TTE 159 2255 Color Coding and Property Ranking cccccssseeeecceceeceeeeseseeeeeeeeeeaaeeeees
46. en the compound is not mixed as well as the ratio between the two It should be noted that even though the color change from green to red indicates the severity of the property change of a component in a mixture compared to its pure phase the red color does not guarantee the mixture is not acceptable considering the uncertainty of the tool Notes NAPL Nonaqueous phase liquid The input mixture considered as a single MAPL compound NA Not available or not known CAS z Chemical Abstract Service registry number which uniquely identifies chemicals It is also referred to as CAS RN US DOT Hazardous Class US Department of Transportation hazardous material class or division UNNA z United Nations or North American identification numbers assigned to each proper shipping Mass The weight percentage of each component in the hazardous material mixture Volume The volume percentage of each component in the hazardous material mixture Mole Fraction The molar fraction of each component in the hazardous material mixture MW The molecular weight of the component which is unique for each chemical Density Relevant for the upward movement by buoyant force or downward by gravitational force of a nonaqueous phase liquid NAPL Water Solubility The solubility in water at the condition of a 1 1 volume ratio of NAPL to water which is relevant for the partitioning of a to various phases Vapor Pressure Relevant for the gaseous of a compo
47. er solubility and low biodegradation under both aerobic and anaerobic conditions Conclusions The chemical mixture tool was developed with a wide range of users in mind For highly technical users the property output table generates the fate and transport properties of an input mixture For emergency response teams the emergency response guide provides a quick review of the emergency response to a spill For non technical users a color coding function is included in the tool to compare the critical fate and transport properties to their pure chemical counterparts and highlight the key parameters affecting the mixture transport in the unsaturated 1 e vadose zone A simplified version of Domenico s model designed by the research team is included to simulate chemical fate and transport in groundwater Without the availability of external screening models the research team screening model can be applied directly to simulate the transport of a hazardous mixture in groundwater Tool comparison calibration sensitivity analysis and uncertainty analysis showed that the tool estimates mixture properties e g interfacial tension and viscosity within a mean error of 30 and the NAPL water interface properties e g solubility and partition coeffi cient within a maximum factor of 5 0 which is relatively small compared with the imprecise knowledge of subsurface gasoline release volumes and scenarios When data are not avail able this tool can b
48. er the chemical decays Anaerobic tj The half life time of a component anaerobic conditions 4 2 Parameter Notes The Parameter Notes button 2 1s designed to interpret the physical and chemical parameters and terms used in the output table When this button is selected a note box will open as below to 43 interpret the parameters and definitions in the output table Click the Return to Table button to return to the output interface 4 3 Screening Model The Go to Component Plume button 3 is designed to simulate a component plume in a saturated groundwater aquifer with default hydrogeologic characteristics Select any component and then click the Go to Component Plume button and it will take the user to an interface of the Domenico Analytical Model designed by the research team where a plume of the component is Shown The default simulation time is one year Return to Tabl r m _Roteno ton Chemical Concentration Range mg L Domenico Analytical Model HSA mi988 2485 01491 1988 1994 1491 mio7 094 E 0 197 1 ADVECTION iSeepage Velocity Chemical Velocity or Hydraulic Conductivity Hydraulic Gradient Effective Porosity 2 DISPERSION Alpha x Alpha y Retardation Factor R or Soil Bulk Density p FractionOrganicCarbon fo 18E 3 Partition Coefficient Kos a I z Dissolved Solute Source e g 8 8 R kB g 5 SOURC
49. erican Transportation Research Institute Smyrna GA George Bugliarello President Emeritus and University Professor Polytechnic Institute of New York University Brooklyn Foreign Secretary National Academy of Engineering Washington DC Anne S Ferro Administrator Federal Motor Carrier Safety Administration U S DOT LeRoy Gishi Chief Division of Transportation Bureau of Indian Affairs U S Department of the Interior Washington DC Edward R Hamberger President and CEO Association of American Railroads Washington DC John C Horsley Executive Director American Association of State Highway and Transportation Officials Washington DC David T Matsuda Deputy Administrator Maritime Administration U S DOT Victor M Mendez Administrator Federal Highway Administration U S DOT William W Millar President American Public Transportation Association Washington DC Tara O Toole Under Secretary for Science and Technology U S Department of Homeland Security Washington DC Robert J Papp Adm U S Coast Guard Commandant U S Coast Guard U S Department of Homeland Security Washington DC Cynthia L Quarterman Administrator Pipeline and Hazardous Materials Safety Administration U S DOT Peter M Rogoff Administrator Federal Transit Administration U S DOT David L Strickland Administrator National Highway Traffic Safety Administration U S DOT Joseph C Szabo Administrator Federal Railroad Administration U S DOT Poll
50. fficient in Indradual solubility mg L 5 41E405 3 52E 05 4 3E402 T JAE401 Column J using equation Xxi Yi J where xi is the molar fraction of component n is the total component number Yi is the component viscosity calculated using different equations for each group chemcicals Equation 12 in the report Total Solubility mg L 894068 Column E to using equation xi Yi where xi is the molar fraction of component Y is the component property of MW density molar volume surface tension and interfacial tension Columnu K is the activity coefficiency of component in the mixture calculated using XL UNIFAC with the input of component molar fraction and the group info in typology table Column U to AJ using input temperate 293 K Individual Vapor Pressure mm Hg 6 87E 01 2 92E 01 2 55E 01 3 55E400 Total Vapor Pressure mm Hg Partitioning between mix and water Ki mw 2 1fE 01 3 34E 01 T ATE402 T 60E403 6c Step 2 2 Aqueous Phase Properties Partitioning between organic carbon and water Ki oc Henry s Law Partitioning Partitioning Constant between mix between air atm and water and water m mole Ki mw Ki aw Mole x Solubility Diffusity Compound CAS fraction in pue CRAT mole in Air NAPL d 7 fraction cm s Diffusity in Aerobic Half Water life time c m s days Anaerabic Half life time days 0 Methanol 67 56 1 0
51. hanges of the component plume over time Increasing the simulation time should lead to a longer plume No obvious plume changes over the simulation time may indicate the component plume reaches steady state The cells highlighted by blue borders and a red font including organic carbon partition coefficient K half life time yrs and concentration mg L are solute specific transport parameters These data represent the properties of the component in the mixture generated from the tool Output Table The half life time is the anaerobic degradation from the output table which can be adjusted to aerobic half life time based on the site conditions The cells shaded with a grey background are the site hydrogeologic characteristics of the Aquifer e g hydraulic conductivity hydraulic gradient and effective porosity including the following with typical values These parameters can be adjusted according to the site specific information to run the Screening Model Hydraulic Conductivity K cm sec Description The hydraulic conductivity of the saturated porous medium The higher the hydraulic conductivity the more permeable the aquifer Typical Values Clays lt 1x10 Silts 1x10 1x10 Silty sands 1x10 1x1 wiPage 1 2 50E 03 Hydraulic Gradient 1 ft ft The slope of the potentiometric surface In unconfined aquifers this is equivalent to the slope of the water table The bigger the hydraulic gradient leads to faster ground
52. he gasoline bulk transport proper ties e g interfacial tension and viscosity as predicted in this study Furthermore the quick degradation of ethanol in the groundwater will alter the cosolvency power as well as the biodegradation of other components Improved tool modification is required to integrate the mixture degradation in the field especially the ethanol effect on the biodegradation of BTEX in the downgradient of the plumes A screening model has been incorporated within the tool for the users to simulate the fate and transport in groundwater However the screening model results by HSSM and MOFAT indicate that the mixtures have dramatically different transport in the unsaturated zone due to changes in the density interfacial tension and viscosity The behavior of the mixture in the unsaturated zone will significantly affect the groundwater fate and transport Therefore combined with the existing groundwater model further research is necessary to design a va dose zone screening model to simulate the mixture fate in subsurface based on the spill sce narios e g spill volume mixture component and site specific hydrogeologic setting A user friendly unit conversion may be included within the tool to export the tool results directly to the required form of screening models Although the color coding function is designed in the tool to compare the fate and trans port characteristics of pure chemicals versus chemical mixtures in order
53. ing the federal government The National Academy of Engineering also sponsors engineering programs aimed at meeting national needs encourages education and research and recognizes the superior achievements of engineers Dr Charles M Vest is president of the National Academy of Engineering The Institute of Medicine was established in 1970 by the National Academy of Sciences to secure the services of eminent members of appropriate professions in the examination of policy matters pertaining to the health of the public The Institute acts under the responsibility given to the National Academy of Sciences by its congressional charter to be an adviser to the federal government and on its own initiative to identify issues of medical care research and education Dr Harvey V Fineberg is president of the Institute of Medicine The National Research Council was organized by the National Academy of Sciences in 1916 to associate the broad community of science and technology with the Academy s purposes of furthering knowledge and advising the federal government Functioning in accordance with general policies determined by the Academy the Council has become the principal operating agency of both the National Academy of Sciences and the National Academy of Engineering in providing services to the government the public and the scientific and engineering communities The Council is administered jointly by both the Academies and the Institute of Medicine Dr R
54. ion 2 66E 02 6 71E 06 5 45E 05 3 19E 05 1 48E 05 8 11E 06 5 16E 06 3 r1E 01 Act Coefficient 5 80E 00 4 45E 0 5 56E403 1 43E 03 6 7 1E 03 1 62E 0 2 52E 0 1 00E 00 z 1095 stop 9 53 5452 5756 0910 24 8b 3856 71 11 127 6 7 42 55 0 26 0c 43 Column B Column C in Step 3 1 2 Column D in Step 3 1 2y Column D in Step 3 2 Column C if the XLUNIFAC results from Column B 15 Column D Cloumn B Column C in step 3 2 Column C in Step 3 2 Tool Step 3 2 2 of Example 1 C D a ae G Step 3 2 Final Equilibrium in Aqueous Phase Act Mole lt 10 mass Solubility Solubility MW Density to 2 nmm Coefficient fraction stop moles mg L mole L g mole g mL mL 3 Ethanol 5 80E 00 2 86E 02 0 00 1 54E400 6 95E 04 1 51E 00 4 2 2 4 Inimethylpentane A47E 04 7 27E 06 8 36 4 15E 04 4 37E 01 3 83E 04 5 Hexane 556E 03 5 81E 05 6 48 3 32E 03 2 64E 02 3 066 03 6 Benzene 1 43E 03 330E 05 5 19 192E 03 1 38E402 1 77E 03 f Toluene 6 21E 03 1 58E 05 6 60 9 03E 04 F G7E 01 8 32E 04 8 Ethylbenzene 162E x04 871E 06 7 37 4976 4 4 676401 4 589E 04 9 o Xylene 251E4X04 5 586 06 8 02 3 19E 04 3 12E6E 01 2 94E 04 10 Water 1 00EH00 9 71E 01 0 00 5 55E401 9 22E405 5 12E 001 11 12 Note 13 Column B and C Reiterating Step 3 2 2 and stop when Column D is lt 1096 14 Column D Cloumn C Column C in step 3
55. l and groundwater and e Task 8 prepare a final report that fully explains the tool and documents the entire research effort explains and justifies recommendations provides background infor mation used in the development of recommendations that addresses deficiencies and recommends further research Consistent with the contract scope the research team designed the tool using the typol ogy table collected in Phase I as the database and refined the tool using the selected mixtures and existing screening models The second phase of activity incorporated the data and opin ions garnered in Phase I to develop the tool itself This phase encompassed the design and construction of the tool and the application of the tool to provide estimates of fate and transport values for several representative mixtures The tool was then used to determine the effect of changes in these fate and transport parameters on the impact to soil and groundwater after a release CRP CD 90 Chemical Mixture Tool for HMCRP Report 2 pro vided with this publication contains the chemical mixture tool an operational manual for the tool and the team s final research report for HMCRP Project 06 The summary of the literature review and expert interviews is provided for the top ranked transported or spilled hazardous materials from the Spill Center Association of American Railroads AAR Commodity Flow Survey CFS Conestoga Rovers amp Associates emer gency response team a
56. le for controlling the transport of hazardous materials and for ensuring that hazardous cargoes move without incident This shared goal has spurred the creation of several venues for organizations with related interests to work together in preventing and responding to hazardous materials incidents The freight transportation and chemical industries government regulatory and enforcement agencies at the federal and state levels and local emergency planners and responders routinely share information resources and expertise Nevertheless there has been a long standing gap in the system for conducting hazardous materials safety and security research Industry organizations and government agencies have their own research programs to support their mission needs Collaborative research to address shared problems takes place occasionally but mostly occurs on an ad hoc basis Acknowledging this gap in 2004 the U S DOT Office of Hazardous Materials Safety the Federal Motor Carrier Safety Administration the Federal Railroad Administration and the U S Coast Guard pooled their resources for a study Under the auspices of the Transportation Research Board TRB the National Research Council of the National Academies appointed a committee to examine the feasibility of creating a cooperative research program for hazardous materials transportation similar in concept to the National Cooperative Highway Research Program NCHRP and the Transit Cooperative Res
57. low Clicking the RUN CMT button will show the input form and continue the tool process RUN CMT CHEMICAL MIXTURE TOOL version 1 0 The Chemical Mixture Tool CMT was funded by the Transportation Research Board TRB of the US National Academies HMCRP HM 06 and was developed by HSA Engineers amp Scientists a member of the Conestoga Rovers amp Associates CRA family of companies It is a preliminary tool intended to estimate assess classify predict and quickly communicate the various fate and transport characteristics of chemical mixtures released into the subsurface as a result of hazardous materials transportation incidents The tool is intended to enable carriers shippers responders risk compliance specialists and regulators to predict and assess the potential environmental concerns risks and hazards to soil and groundwater posed by chemical mixtures The tool is developed to estimate the fate and transport properties of chemical mixtures using the Universal Functional Activity Coefficient UNIFAC model Raoults Law and the Cosolvency Log Kow Model The tool is capable of modeling a mixture containing up to 29 components Approximately 530 chemicals have UNIFAC group assignments and the linear free energy relationships LFER between the cosolvency power and log Kow are included for 15 completely water miscible solvents which are often used in industrial and environmental activities The Emergency Response Guidebook ERG2
58. n or contact with material may irritable or burn skin and eyes Fire may produce irritaling carrasive andior toxic gases Vapors may cause dizziness or suifocaiion Runoff from fira canlml ar dilution water may cause pollution Retim io Tanke 45 46 5 TROUBLESHOOTING 5 1 Adjusting Macro Security Excel 2003 Opt lons View Calulstion Edt Gener Transition Custom Lists A Error Checking Speling Securty Cobor International Save Fie encryption settings for this workbook Password to open Pile sharing settings for this workbook Password to modfy specify names of rustad macro developers From the menu select Tools then Options to open the above screen Select the Security Tab from the groups at the top of this menu and then click the Macro Security button from the bottom of the Security Tab This will open the following menu very High Only macros installed in trusted locations wall be allowed to run All other signed and unsigned macros are disabled i Pac fll Eene an erro clc AE run Lireigned macros are automatically disabled T Manum itae aa aeaa biaia ii Low not recommended You are not protected From potentially ureafe macros Use this setting only F you have virus scanning software installed or you have checked the safety of al documents you open Here the user can change the security settings Medium
59. ncy Act of 1991 Institute of Transportation Engineers National Aeronautics and Space Administration National Association of State Aviation Officials National Cooperative Freight Research Program National Cooperative Highway Research Program National Highway Traffic Safety Administration National Transportation Safety Board Pipeline and Hazardous Materials Safety Administration Research and Innovative Technology Administration Society of Automotive Engineers Safe Accountable Flexible Efficient Transportation Equity Act A Legacy for Users 2005 Transit Cooperative Research Program Transportation Equity Act for the 21st Century 1998 Transportation Research Board Transportation Security Administration United States Department of Transportation
60. nd digtaly signed Trusted Certificate amp not attached to the macros Ta run the macros change the security level to a lower setting not recommended ar request the macros be signed by the author using a certificate issued by a Certficate Author y 2 3 Microsoft Excel xi Macros are disabled because the security level is set to High and a digitally signed Trusted Certificate is not attached to the macros To run the macros change the security level to a lower setting not recommended or request the macros be signed by the author using a certificate issued by a Certificate Authority Hide Help lt lt Open in Help Window You may encounter this error for the following reasons 1 Macro security is set to Very High and the application encounters a signed macro but the macro was automatically disabled Use the following procedure to enable the macro 1 Select the Tools menu option and then select Macro and Security In the resulting Security dialog set the security level to High by clicking the High radio button 2 Close the file and any other instances of the application currently running on the computer close all applications that also use the application you are currently running nw inan the Fila anain and ev amine the certificate of Frick dotaile and cot the Aliaec Eric If you see the first dialog box please select the Enable Macros button and the tool will initialize The sec
61. nd the analysis of the incident reports database search from the Office of Hazardous Materials Safety in the U S DOT Fuels and ethanol blended fuels alcohols acids and bases paints and related materials are the dominant hazardous material classes according to commodity transported and incidents reported As identified in the interviews and literature review the most important mixture is gasoline and ethanol No clear second mixture was identified although Not Otherwise Specified NOS mixtures clearly make up a large volume of what is transported The research team has reviewed and assimilated numerous scientific articles and agency reports regarding chemical fate and transport and the methods for estimating the properties of mixtures including Raoult s Law Universal Functional Activity Coefficient UNIFAC Cosolvency Effect and Linear Solvation Energy Relationship LSER The approach to esti mate the properties of chemical mixtures and the design of a tool have been provided for both ideal and non ideal chemical mixtures Considering that UNIFAC has been more ver satile over other methods since it works for various solution systems including those with high nonideality the research team built a Microsoft Excel UNIFAC xIUNIFAC to func tion as the basis ofthe chemical mixture tool This feature is a major strength of UNIFAC and is extremely valuable in estimating solubility of hydrophobic environmental contaminants in multiple component s
62. nent Surface tension MAPL surface tension against arr which is relevant for phase capilarity and the extent of spreading of a liquid to another surface Interfacial Tension The interfacial tension between the mixture and water which is relevant for the wettability of a component The less the interfacial tension the more miscible the NAPL is with water Viscosity Relevant for mobility of a NAPL The lower the viscosity the easier the NAPL moves Ki mw Partition coefficient between the mixture and water molar unit which is relevant for phase equilibrmm and the solubility in water K am Partition coefficient between air and the mixture molar unit which is relevant for phase equilibrium and the concentration in air K ax Partition coefficient between air and water unitless K oe Partition coefficient of a component between organic carbon and water which is relevant for adsorption of a NAPL to sediment and the retardation factor of a NAPL s travel velocity log Kov Partition coefficient between octanol and water D Diffusion coefficient in air which is relevant for the ease of a molecule to move m atr D Diffusion coefficient in water which is relevant for the ease of a molecule to move in water D Diffusion coefficient in mixture which is relevant for the ease of a molecule to move m the mixture Aerobic ty The half life time of a component under aerobic conditions The smaller the half life time the fast
63. ng the Return to Table button wall return the user to the current output interface Emergency Response Guide is designed to assign each chemical component an Emergency Response Guidebook ERG2008 which was developed by the United States Department of Transportation US DOT Chck on any component then chek the Emergency Kesponse Guide Button and it will take the user to the mterface ofthe appropriate emergency response guide according to the US DOT Hazardous Class and United Nations Identification Number UT assigned to the component for proper shippmg I UTNS is not available for a chemical this button will not function Clicking the Return to Table button will take the user to the current output interface 42 Color Coding Go To Component Plume Parameter Emergency Notes Response Guide TABLE OF FATE AND TRANSPORT PARAMETERS OF CHEMICAL MIXTURE gt F Partitioning Partitioning Partitioning Partitioning US DOT Hazard Water Vapor Surface Interfacial Vi sie estes iz etos i e TOUR Mixture Component CAS azar oas UN NA Solubility Pressure Tension Tension ee a R id Class 2 z mPa s and water and mix and water carbon and water mg L mm Hg mN m mN m i T e Eth p ES EENB 135712 o m 5 86E 00 5 16E 01 3 02E 00 23 95 anne con i 220 00 101 In addition a note shown above will be added to each Orange Red cell which will show the associated value wh
64. o Currency Tools F Internet 4ssistant YEA Lookup Wizard Solver Add in Cancel Browse Automation Analysis ToolPak Provides data analysis tools For statistical and engineering analysis 5 3 Spreadsheet Related Problems The Tool was built in the Excel spreadsheet environment and spreadsheet related problems may occur for either the cell table format or the component plume due to the calculation process Below are some anticipated problems and interpretations 1 2 1s displayed in a number box in the Output Table The cell format is not compatible with the value e g the number is too big to fit into the window To fix this select the cell pull down the format menu select Cells and click on the Number tab Change the format of the cell until the value is visible If the values still cannot be read select the format menu select Cells and click on the Font tab Reduce the font size until the value can be read DIV 0 is displayed in the raw data for the screening model plume The raw data for the screening model is located in the bottom of the screening model interface The most common cause of this problem is that some input data in the screening model are missing In some cases entering a zero in a box will cause this problem Doublecheck to make certain that all of the input cells required for your run have data In addition as described in 5 2 the ERROR Function requir
65. oil and groundwater and 7 refine the tool to compare fate and transport characteristics of pure chemicals to chemical mixtures in order to rank the relative impacts to soil and groundwater The chemical mixture tool a user guide and the contractor s final report for HMCRP Project 06 can be found on CRP CD 90 Chemical Mixture Tool for HMCRP Report 2 which is bound into this publication For the convenience of readers the research team s Tool Design Process Example Appendix H and the User Operational Manual Appendix M are also provided herein CONTENTS 32 54 Summary Contents of Contractor s Final Report for HMCRP Project 06 Final Report Contained on CRP CD 90 Appendix H Tool Design Process Example Appendix M User Operational Manual List of Acronyms and Symbols SUMMARY Assessing Soil and Groundwater Impacts of Chemical Mixture Releases from Hazardous Materials Transportation Incidents Introduction Each year large quantities of hazardous materials are transported throughout the United States In the event of an incident or accident these hazardous materials can be released to the environment thereby impacting soil and groundwater leading to costly emergency response and cleanup efforts Many impact measurement techniques in use today concen trate on fatalities injuries property damage and emergency impacts but exclude environ mental and ecological impacts associated with releases into soil groundwater aq
66. on Step 3 1 Aqueous Phase Properties Water Solubility Volum mole L 3 01570 1 91412 0 00359 0 00047 107 113 0 320 0 047 Volum E cm snare 8 7 3E 02 9 25E 02 2 62E 04 3 63E 05 Final Water Solubility mole L 2 47E 00 1 57E 00 1 04E 02 1 96E 03 Final Water Solubility mg L T 92E404 T 22E404 1 36E 03 3 24E402 Total NEIN 153082 7132 18 5 55 6 1000 6 8 20E 01 olumn C Column G in Step 1 olumn D Step 2 11D3 1 Step 2 TIP alumn E Column D Typology U Column F ts the fraction based on Column E Equation 28 b1 in the report alumn G is calculated based on cosolvent log linear relationship 10 LOG CloumnD F 3 Typology SAZSA TypologyITA44 Typology BAS4 H SFS4 Typology A7 5 Typology TA4 Typology B A 5 Equation 28 28 a 28b 28 c in the report Column H Column G Column G in Typology Column is the sum of Column H Step 3 1 of Example 2 LE 32 APPENDIX M User Operational Manual 2 ZA ZZ SN Di 3 3 4 1 4 2 4 3 4 4 5 1 9 2 Do 5 4 Requirements TABLE OF CONTENTS Star ns h PEOPE ATN rec acexavcsccesosccecessceevevexesdcexavaseceseseeecesssacensvosasdcskavsessssosececessseuuneverers Excel 2003 Excel 2007 Tool Input and Dici Tool Input Par Reset the Tool AWBHIelle EST TT CT FRU ENS raro oor RON Output and Interpretation ioe oiss cecccecevececcceseressg
67. ond and the third dialogue boxes will require you to reduce your security level in Excel Please see the troubleshooting section 5 1 for detailed assistance Select the following Menu then Tools then Options then Security and then click on Macro Security Lower the security level to Medium or Low This step requires that the user restart the Excel Software and reopen the Chemical Mixture Tool Once the macro has been allowed to run according to the instructions above the tool will show the front page in Excel as shown below Clicking the RUN CMT button will show the input form and continue the tool process 2 2 Excel 2007 Depending on your macro security settings you may see the following warning when you open the Excel file 35 36 Home Insert Fage Layout Formulas Data Review View i33 Copy 2 i ipsis F Format Painter sulci Hz linea ili d sii Clipboard EP Font ij E Alignmer gati Cut Arial 10 AW Jm r Security Warning Some active content has been disabled Options Click the Options button and then choose the option Enable this content Click Okay If you do not see this item and did not receive the above warning your security settings are too strict please refer to the troubleshooting section 5 1 for assistance Once the macro has been allowed to run per the above instructions you should see the tool front page in Excel as be
68. ow access to a number of application wide settings Once the Options window is open select the Add Ins tab on the right This will display a window which looks like the image below Select the Go button at the bottom of this window keroso CficeOff pel Zo Libra SUIF ALAM Excel Add in Aalena Oiee Offices Tz OFFRHDE DEE Dartumeant Inspector u pes MMierasatt Shared Smart Tag MOFLOLL Smart Tag it OdficeOfficel ZLibran EUROTOOCL XL3s8 Excel Add in lle wMicrosott Shared Smart Tag FHOFL DLL Smart Tag len MIETazaft Office Officelz OFFRHD DEEL Dazument Inmsgector elle Micradanmt Offices Oie s OFFRHD DEE Datument Inspector u iles Microsaft Office Office ZOFFRHD DLL Document Inspector iroso Office OfficelZ Library TEL ean Expel Add in 4 Aes Nierasart Office Office l zuOFFRHELDEE Decument Inspector AOT OM ice Dffieet aLam LOOKUP ELAM Excel Add in es Microsoft Shared Smart Tag FNAME DIL Smart Tag Cice Cificei ZLldbran SOLVER SOLVER SLAM Excel Add in oOpnoponoponnopnomnnon r Office COM Addin r Office OOM Addin 52 The following menu will open Simply check the boxes next to Analysis ToolPak and Analysis ToolPak VBA then select OK Close Excel and reopen it then run the Chemical Mixture Tool and the issue associated with the screening model plumes should be gone Add Ins Add Ins available Analysis ToolPak VB Conditional Sum Wizard F Eur
69. s n mm Hg mM m mN m Ks K K cm s cm s emis day ime dag 3 5 Ethanal E4 17 5b Flammable Liquid ro 10 0 8 5 n 134 46 O78 414646 22 0 2 8 1 01 188E 00 101 04 1 30E 04 1 00 0 31 2 02E 01 1 32E 05 1 3 E 05 Bo 224 Trimethylpentane 540 84 1 Flammable Liquid 1262 32 0 34 3 0 251 i4 0 69 z 43 20 5 477 0 34 2 896 05 3 87E 03 1 24E 02 27550 403 TAME z2 7 20E 06 1 T3E 05 MA T Henane H 54 3 Flammable Liquid 1208 24 0 ev O25 a6 0 65 10 153 204 45 4 0 30 T 08E 04 4 57E 02 T 36E 0 SS00 00 3 90 2 00E 1 T r rE O6 1 23E 05 MA 8 Benzene Ti43 2 Flammable Liquid i14 3 0 eh adag T 88 1715 35 ea 8 33 4 0 65 5 03E 02 4 45E 04 2 2TE 0 59 00 2 13 amp B E z 102E 05 1 58E 05 16 feu ER Toluene 1 3 88 3 Flammable Liquid 1234 3082 T U B 0 06 32 0 86 385 z 28 8 43 1 0 63 221E 03 1236 04 e riE 1 We 00 2 73 B Y E Uz amp B E UE 1 36E 05 ez ei TY Ethylbenzene 100 4 4 Flammable Liquid 175 12 0 10 3 0 101 106 O87 160 10 29 0 427 0 50 5 426403 5 94E 05 322E 0 363 00 3145 7 40E 02 amp 43E E 106E 08 10 P2 T a sylene 95 47 6 Flammable Liquid 1207 12 0 10 1 0 101 106 O88 36 T E 46 4 n a 3 08E 3 2 3X3E Ub5 2 12E 01 44310 342 T 35E z 8 50E 06 3 80E UE 28 360 12 13 i4 Note ts All columns are the same as the Output table i amp Each row is calculated using 100 input of the component M4 M ModelPlume ERG Pure Component Output Stepi Step2 1 Step2 2 Step3 1 Step3 2 Step
70. s refer to the descriptions in the report for each section The tool is designed to run the input mixture as a pseudo component NAPL In order to compare the component properties in a mixture to its pure phase the tool will also run each individual component as a 100 input Shown below are the output table of the mixture and the pure components Clearly there are many calculation worksheets to obtain these final output tables The number of the calculation step depends on the input mixture properties Each step is provided below with notes of the calculation process beneath the tables Equations are provided in the report 11 Example 1 Synthetic Gasoline The mixture components and the mass fractions are shown in the Input Interface below Mixture Tool E3 CHEMICAL MIXTURE TOOL Adtest Ratio H Mixture Name Enter Component Fraction Synthetic Gasoline by Mass by Volume Temperature 295 k C by Molar Fraction Page 1 COMPOUNDS CAS s Ethanol 64 17 5 io U5 2 2 4 Trimethylpentane 540 84 1 32 o Hearne n 2s joo Benzene diae s w Tune aesss 7 Je Ethytbenzene ss j a2eaa4 jy oxdene a o s joo ee en e Clear search Selections um Mixture Input Interface of Example 1 TABLE OF FATE amp TRANSPORT PARAMETERS OF CHEMICAL MIXTURE 2 Farktitinmim ES reae Mere SU etii Histats SaS air and mix amd uster M
71. sss I 1 Appendix J HSSM Simulation RSSILS reto deutespt itx ioca exeun nex blend Ro iene Box ex unt sue ecneteders J 1 Appendix IK OE AT Simmulaton Res l Sises ria ENEE EE K I Appendix L BIOSCREEN AT Simulation Results cessere nnne L 1 Appendix M User Operational NIAaBUAL acoepuecot sarraie N aS M 1 APPENDIX H Tool Design Process Example 10 Mixture Input Temperature and Volume Weight or Mole Fraction Raoult s Law Conversion of Volume Weight and Mole Estimate Viscosity Diffusion Fraction Coefficients XIUNIFAC Evaluation Module 1 xIUNIFAC Module 2 or 3 Reiteration Between mixture and Water till Presence of Cosolvents F mw n 1 F mw n men in x 100 lt 5 Module 3 i mw n Cosolvency Log K Raoult s Model Law Emergency Fate amp Transport Response Model HSA Guidance Screening Model Fate Model Final Tool Design Flow Chart for Mixture Properties Two examples are provided to elucidate the tool design process for the fate and transport properties of an input mixture as well as its components One is for the Module 1 through a synthetic gasoline as a mixture example and the other 1s for Module 2 and 3 through a mixture of alcohols and chlorinated solvents These design processes are hidden in the final tool and not formatted In addition emergency response guidance HSA screening model and the color coding processes are not discussed in these two examples detail
72. t purposes Permission is given with the understanding that none of the material will be used to imply TRB AASHTO FAA FHWA FMCSA FTA RITA or PHMSA endorsement of a particular product method or practice Itis expected that those reproducing the material in this document for educational and not for profit uses will give appropriate acknowledgment of the source of any reprinted or reproduced material For other uses of the material request permission from CRP NOTICE The project that is the subject of this report was a part of the Hazardous Materials Cooperative Research Program conducted by the Transportation Research Board with the approval of the Governing Board of the National Research Council The members of the technical panel selected to monitor this project and to review this report were chosen for their special competencies and with regard for appropriate balance The report was reviewed by the technical panel and accepted for publication according to procedures established and overseen by the Transportation Research Board and approved by the Governing Board of the National Research Council The opinions and conclusions expressed or implied in this report are those of the researchers who performed the research and are not necessarily those of the Transportation Research Board the National Research Council or the program sponsors The Transportation Research Board of the National Academies the National Research Council and the
73. t the office of HSA Engineers amp Scientists in Fort Myers Florida and the emergency response team at CRA s office in Dallas Texas participated in data col lection of chemical properties and the most commonly transported hazardous materials FOREWORD By William C Rogers Staff Officer Transportation Research Board HMCRP Report 2 Assessing Soil and Groundwater Impacts of Chemical Mixture Releases from Hazardous Materials Transportation Incidents presents a tool to assess classify predict and quickly communicate fate and transport characteristics of chemical mixtures released into the soil and groundwater as a result of hazardous materials transportation incidents The tool was developed with a wide range of users in mind For technical users the prop erty output table generates the fate and transport properties of an input mixture For emer gency response teams it provides a quick review of the emergency response requirements of a spill For non technical users a color coding function is included in the tool to com pare the critical fate and transport properties to their pure chemical counterpart and high light the key parameters affecting the mixture transport in the saturated and unsaturated zones The tool can also be used to determine whether shipping certain chemicals separately or in mixtures will have significantly higher costs if an incident occurs and to estimate rel ative costs and timeframes of cleanup after an incident oc
74. the faster the chemical decay The half life time of a component under anaerobic conditions Diffusion coefficient in air Diffusion coefficient in water Diffusion coefficient in mixture Fraction organic carbon Hydraulic gradient ft ft Hydraulic conductivity ft yr Partition coefficient between air and the mixture which is relevant for phase equilibrium and the concentration in air Partition coefficient between air and water unitless Partition coefficient between the mixture and water which is relevant for phase equilibrium and the solubility in water Partition coefficient of a component between organic carbon and water which is relevant for adsorption of a NAPL to sediment and the retardation factor of a NAPL travel velocity Partition coefficient between octanol and water Molecular weight of the component which is unique for each chemical Density Surface tension of a NAPL against air The interfacial tension between the mixture and water Vapor Pressure The solubility in water Dynamic viscosity As the co solvency power of the solvent for the compound i in co solvent j Activity Coefficient Concentration in Source Zone mg L Concentration in Source Zone at t 0 mg L Longitudinal groundwater dispersivity ft Transverse groundwater dispersivity ft Vertical groundwater dispersivity ft First order decay coefficient for dissolved contaminants yr First order decay term for source concentration yr no
75. tible material and Stay upwind transfurio containers Usa chean non sparking tools tecollact absorbed material Large Spill Keep cut o low areas T xx Vantilate closed spaces before entering Dike far ahead af Hgaid spill Ter later disposal Water soray may reduce vapor but may not prevent ignition in closed spaces PROTECTIVE CLOTHING TM Wear positive pressure sell contained breathing apparatus SCBA FIRST AID Struclural fietightars protective elothang will andy provide limited protection Movi pnm fa bid au o Call ut 1 or mergency modical service Give anificial respiration if vicim is nol breathing i AGUATION Administer oxygen i breathing is difficult yis ia initial d ind tion tor at lanst 200 matara 1000 tent Remove and isolate contaminated cloihing and shoes STE eS eee SI OO SES ERG mare acl In case of contact with substance immediately flush skin or eyes with running water fr at Fire Y least 2X minutes Tank rail car or tank truck is involved in a fire ISOLATE for 800 meters 1 2 milej in all Wash skin wilh soap and water directions also consider iniial evacuation for 800 malora 1 2 mile in all directions Incase ofburns immediately cool affected skin for as long as possible with cold water De not remove clothing i adhering loshin Keep vigli warm and quiel Ensure thal medical personnel are aware ofthe materialis involved and take precautions l protea themselves Inhalatio
76. tion Incidents A white paper submitted in June 2009 summarizes the preliminary efforts Phase I Tasks 1 to 4 outlined in the contract e Task 1 define and categorize the environmental hazards to soil and groundwater of pure chemicals and mixtures e Task 2 4dentify sources and collect readily available data on fate and transport properties e Task 3 develop a typology and identify and classify common solvents and mixtures that are likely to be transported by the industry and significantly control or alter the hazardous material fate and transport properties and e Task 4 develop a typology to estimate the key parameters for different chemical mixtures In September 2009 the research team proceeded to implement Phase 2 Tasks 5 through 8 of the research project e Task 5 design a tool to characterize predict and communicate the impact of chemical mixtures in soil and groundwater environments and to estimate the fate and transport pa rameters of chemical mixtures released to soil and groundwater as a result of hazardous materials transportation incidents e Task 6 use the tool to estimate the fate and transport parameters for 5 to 10 represen tative mixtures commonly transported and to apply existing basic screening models to estimate impact to soil and groundwater e Task 7 refine the tool to compare fate and transport characteristics of pure chemicals ver sus chemical mixtures in order to rank the relative impacts to soi
77. tlett DuPont Company Wilmington DE Cheryl A Cherry Burke Dow Chemical Company Midland MI Robert E Fronczak Association of American Railroads Washington DC Zdenek Zed Hejzlar Engineering Systems Inc Fort Myers FL John Walton University of Texas El Paso El Paso TX Ryan F Paquet PHMSA Liaison Christine Gerencher TRB Liaison AUTHOR ACKNOWLEDGMENTS The research reported herein was performed under Dr Richard G Lewis P E Principal at HSA Engi neers amp Scientists Dr Zigi Zeke He P E Environmental Engineer with HSA Engineers amp Scientists was responsible for the thermodynamic calculation and design tool William H Hutchings P G Professional Geologist with HSA Engineers amp Scientists and Ph D candidate at the University of South Florida was responsible for fate transport modeling Gordon L Walters P E Environmental Engineer at HSA Engi neers amp Scientists was responsible for the tool interface design Kevin W Worsham Database Developer with Conestoga Rovers amp Associates CRA and Julie Lidstone Associate Database Manager with CRA were responsible for visual basic coding of the tool design Doug Soutter Hydrogeologist with CRA assisted with UNIFAC design Dr Hongze Gao P E with CRA assisted with the screening model design Ronald Foster Senior Processing Engineer with CRA assisted with the data and methodology collection In addition the environmental department group a
78. uatic features or natural habitats Consequently risk management decisions are being made in the absence of the comprehensive information necessary to mitigate long term environ mental risk The screening model developed in this research is meant to aid in addressing this concern As with all screening model requirements to assess the subsurface impact of hazardous materials chemical specific fate and transport data as well as site specific data are necessary input parameters While the fate and transport data are available for pure chemicals similar data are not usually available for mixtures of hazardous materials that are commonly transported e g herbicides paint cleaning compounds motor oil antifreeze gasoline and ethanol The goal of this research was to develop a tool to estimate the critical fate and trans port parameters of chemical mixtures for use in common fate and transport models allowing the user to efficiently and effectively compare and predict the potential impacts of releases from transportation incidents Specifically the developed tool will assess clas sify predict and quickly communicate fate and transport characteristics of chemical mixtures released into the soil and groundwater as a result of hazardous materials trans portation incidents The research team has completed 16 months of research on HMCRP Project 06 Soil and Groundwater Impacts of Chemical Mixture Releases from Hazardous Materials Transporta
79. ure Component Output Step 1 Step2 1 Step2 2 Step3 1 J Output Table of Example 2 9c Pure Component 96 Methanol 57 56 ammable Liquid Pois 1230 j 16 1 Ethanol 64 17 56 Flammable Liquid 1170 16 8 Trichloroethylene 79 01 6 Poison j 26 8 Tetrachloroethylene 127 18 4 Poison 40 3 a Note All columns are the same as the Output table Each row is calculated using 100 input of the component olume Mole Fraction 0 235 0 205 0 216 0 285 x A Vapor Surface i MW _ Densi E ores Prezsure Tension Tension mm Hg mN m f 0 81 1000000 127 22 6 i 3 06E 01 1000000 83 21 1 81E 01 1280 115E 03 150 110E 04 _ Model Plume ERG Pure Component 022 Step 3 1 82 K 2 05E 04 244E 04 3 49E 04 6 56E 05 1 86E 04 130E 04 4 03E 01 7 23E 01 Pure Component Output Table of Example 2 166 00 242 155 00 3 40 150E 01 2 02E 01 7 30E 02 7 20E 02 164E 05 132E 05 3 10E 06 8 20E 06 2 74E 05 131E 05 1 75E 05 119E 05 LC C D E Step 1 Inputs and conversions E Mole fraction Methanol 67 56 1 10 0 12 346 16 145 0 312 0 295 Ethanol 54 17 5 10 0 12 821 16 766 0 217 0 205 Trichloroethylene 79 01 56 30 0 20 469 25 794 0 226 0 216 Tetrachloroethylene 127 18 4 50 0 30 813 40 295 0 302 0 205 Total 100 f6 100 1 059 1 00 D 20 Temperature K 293 F 58 Compound CAS Mass mass density Vol 56 mass MIV
80. ut by Molar Fraction Page 1 COMPOUNDS Ethanol 64 17 5 10 22 4 Tries Nicrasott Excel x 24 0 Benzene 5 Esl o Mvlene 24 Them SSS ee 7 PM Do eee E Clear Total 100 Next install and load the Analysis ToolPak add in following the instructions on the following page Excel 2003 From the menu select Tools and then Add Ins to open the second screen below From this menu check the boxes next to both Analysis ToolPak and Analysis ToolPak VBA then click OK Close Excel and reopen it then run the Chemical Mixture Tool the issue associated with the screening model plumes should be gone 49 50 Ej Microsoft Excel Book4 Shared Workspace Share Workbook Track Changes Euro Conversion Compare and Merge Workbooks Protection Online Collaboration Solver Goal Seek Scenarios Formula Auditing Ed Microsoft Excel Book4 I Euro Currency Tools Iv Gradient Contour Chart Internet Assistant VBA IV UCL version 1 0 Analysis ToolPak VBA VBA functions for Analysis ToolPak Excel 2007 Recent Decuments um
81. v Note Column C Red color highligthed are the input data of the mixture Temperature is an input parameter too which will be used in viscosity and diffusion coefficient calculation Column D Column C density in typology table Column E Column D Call D7 100 Column F Column C molecular weight in typology table Column G Column F Cell F7 100 Step 1 of Example 2 8c a Column L will be yi xi Si yi is the activity coef in column K Si is the puer compound solubility in typolgy Table Column M E A 5 5 f i 9 Compound Methanol Ethanol Trichloroethylene Tetrachloroethylene 127 184 Note Column C Column G in Step 1 Column D Column C Column G 1000 CAS fraction in Concentration 67 56 1 64 17 5 73 01 56 Mole NAPL 0 235 0 205 0 216 0 285 Column M is the sum of Column L Column O is the sum of Column N 19 Column P Column D Column F in Step 2 2 Molar male L 3 671 2 553 2 666 3 547 MW g mole 94 43 g ml 1 18 Step 2 1 Mixture Phase Properties Molar Density Volume ml 90 28 Surface Tension mN m 27 99 Interfacial Tension mN m Viscosity Co mPa s Activity mix 1 84E 00 1 72E 00 1 71E 00 1 81E 00 Column N will be yi xi VPi yi is the activity coef in column K Vpi is the puer compound vapor pressure in typolgy Table Column K Step 2 1 of Example 2 e
82. water flow for a certain aquifer media 0 0001 0 05 0 005 Effective Porosity n unitless Dimensionless ratio of the volume of interconnected voids to the bulk volume of the aquifer matrix also called Open Porosity referring to the fraction of the total volume of a aquifer in which fluid flow is effectively taking place Description Typical Values Clay 0 01 0 20 Silt 0 01 0 30 Fine Sand 0 10 0 30 Medium Sand 0 15 0 30 Coarse Sand 0 20 0 35 Gravel 0 10 0 35 Sandstone 0 005 0 10 Unfract Limestone 0 001 0 05 Fract Granite 0 00005 0 01 0 20 Fraction Organic Carbon f unitless The fraction of the aquifer soil matrix comprised of natural organic carbon in uncontaminated areas More natural organic carbon Description means higher adsorption of organic constituents on the aquifer matrix The fraction organic carbon value should be measured if possible by collecting a sample of aquifer material from an uncontaminated zone and performing a laboratory analysis Typical Values 0 0002 0 02 Default Value 0 0018 Default Values Commonly used values for silts and sands are set as default input for hydrogeologic parameters These parameters can be adjusted amp Adjustments according to the site specific information to run the screening model 4 4 Emergency Response Guidebook ERG 2008 The Emergency Response Guide button 4 is designed to assign each chemical component an Emergency Response Guidebook ERG 2008 which
83. y Trottenberg Assistant Secretary for Transportation Policy U S DOT Robert L Van Antwerp Lt Gen U S Army Chief of Engineers and Commanding General U S Army Corps of Engineers Washington DC Membership as of October 2010 HAZARDOUS MATERIALS COOPERATIVE RESEARCH PROGRAM Assessing Soil and Groundwater Impacts of Chemical Mixture Releases from Hazardous Materials Transportation Incidents Richard G Lewis Ziqi He HSA ENGINEERS amp SCIENTISTS A Member of the Conestoga Rovers amp Associates Family of Companies Fort Myers FL Subscriber Categories Highways Motor Carriers e Railroads e Environment Freight Transportation Geotechnology Hydraulics and Hydrology Research sponsored by the Pipeline and Hazardous Materials Safety Administration TRANSPORTATION RESEARCH BOARD WASHINGTON D C 2010 www TRB org HAZARDOUS MATERIALS COOPERATIVE RESEARCH PROGRAM The safety security and environmental concerns associated with transportation of hazardous materials are growing in number and complexity Hazardous materials are substances that are flammable explosive or toxic or that if released produce effects that would threaten human safety health the environment or property Hazardous materials are moved throughout the country by all modes of freight transportation including ships trucks trains airplanes and pipelines The private sector and a diverse mix of government agencies at all levels are responsib
84. ystems which are very difficult to characterize experimentally In the scenarios where xIUNIFAC does not function for a chemical mixture due to the lack of the molecular volume and surface area i e R and Q or the group interaction parameters 1 e anm the cosolvent effects were incorporated into the tool as a second module to esti mate the solubilities of chemicals in case of the presence of major cosolvents A chemical mixture tool was developed to estimate the fate and transport properties of chemical mixtures using the xUNIFAC model Raoult s Law and the Cosolvency Log Kow Model The tool is capable of modeling a mixture containing up to 29 components Approx imately 530 chemicals have UNIFAC group assignments and the linear free energy relation ships LFERs between the cosolvency power and log Kow are included for 15 completely water miscible solvents which are often used in industrial and environmental activities The output table of the tool consists of the following 1 chemical identification name CAS molecular weight hazardous information U S DOT Hazardous Class and UN NA 2 mixture characteristics mass percent volume percent mole fraction and 3 physical chemical properties for the input mixture and its components water solubility vapor pres sure surface tension viscosity partitioning among mixture water air partitioning between water and organic carbon octanol diffusion coefficients in air water mixture

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