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6 Contents of Contractor's Final Report for HMCRP Project 06 (Final Report Contained on CRP-CD-90) LIST OF TABLES .......................................................................................................... iv LIST OF FIGURES ........................................................................................................ vi LIST OF ACRONYMS AND SYMBOLS ...................................................................... viii ABSTRACT .................................................................................................................... xi AUTHOR ACKNOWLEDGEMENTS ............................................................................ xi EXECUTIVE SUMMARY ......................................................................................... ES-1 CHAPTER 1. INTRODUCTION...................................................................................... 1 1.1 BACKGROUND .............................................................................................................. 1 1.2 SCOPE OF WORK .......................................................................................................... 2 CHAPTER 2. RESEARCH APPROACHES ..................................................................... 5 2.1 PHASE I APPROACHES ................................................................................................ 5 2.1.1 Task 1 Literature Review and Expert Interview ....................................................... 5 2.1.2 Task 2 Identify Data Sources and Collect Readily Available Data .......................... 7 2.1.2.1 External Electronic and Text Databases ............................................................ 7 2.1.2.2 Existing Software .............................................................................................. 8 2.1.2.3 Thermodynamic Calculation of Pure Chemicals ............................................... 8 2.1.2.4 Properties of Chemical Mixture ........................................................................ 8 2.1.3 Task 3 Tool Design Conceptual Model .................................................................... 8 2.1.3.1 "Lump" Component .......................................................................................... 8 2.1.3.2 Ideal Chemical Mixtures ................................................................................. 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 ...................................11 2.1.3.2.3 Other Properties of Chemical Mixture ..........................................................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 (km) ............................................................14 2.1.3.3 Non-Ideal Chemical Mixtures ......................................................................... 14 2.1.3.3.1 Activity Coefficient in a Mixture Phase ......................................................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 .........................................................16 2.1.3.3.4 Salinity and pH Effect in Aqueous Phase ....................................................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.........................................................18

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7 2.1.3.4 Review of Screening Models........................................................................... 18 2.1.3.5 Preliminary Design of the Tool and Communications .................................... 19 2.2 PHASE II APPROACHES............................................................................................. 21 2.2.1 Task 5 Chemical Mixture Tool (CMT) Design ...................................................... 69 2.2.1.1 Module 1 xlUNIFAC ....................................................................................... 69 2.2.1.1.1 Theoretical Background ...............................................................................69 2.2.1.1.2 Evaluation of xlUNIFAC .............................................................................77 2.2.1.2 Module 2 Cosolvency-Log Kow Model ........................................................... 78 2.2.1.2.1 Theoretical Background ...............................................................................78 2.2.1.2.2 Co-solvency power and log Kow Correlation Parameters ............................79 2.2.1.3 Module 3 Raoult's Law ................................................................................... 80 2.2.1.4 Chemical Mixture Tool (CMT) Development................................................. 80 2.2.1.4.1 Input Interface ..............................................................................................81 2.2.1.4.2 Output Interface ...........................................................................................82 2.2.1.4.3 Example of Chemical Mixture Tool (CMT) Design....................................83 2.2.1.5 Emergency Response Guidance ...................................................................... 84 2.2.1.6 Modified Domenico Model ............................................................................. 84 2.2.1.6.1 Domenico Analytical Model Equation ........................................................84 2.2.1.6.2 Graphical Interface and Data Entry .............................................................85 2.2.1.6.3 Comparison to Existing Screening Models..................................................91 2.2.1.6.4 Graphical Plume Output and Application ....................................................92 2.2.1.6.5 Troubleshooting ...........................................................................................93 2.2.2 Task 6 Estimate the Fate and Transport Parameters for Representative Mixtures . 94 2.2.2.1 Representative Mixtures .................................................................................. 94 2.2.2.2 Tool Results of Representative Mixtures .......................................................... 94 2.2.2.3 Fate and Transport Modeling of Representative Mixtures ............................ 104 2.2.2.3.1 HSSM Simulation Results .........................................................................105 2.2.2.3.2 MOFAT Simulation Results ......................................................................116 2.2.2.3.3 BIOSCREEN-AT Simulation Results .......................................................130 2.2.2.4 Comparison and Analysis of Transport Properties and Simulation Characteristics.................................................................................................134 2.2.2.4.1 Analysis of HSSM Results for Gasoline....................................................134 2.2.2.4.2 Analysis of MOFAT Results for Gasoline.................................................143 2.2.2.4.3 Analysis of BIOSCREEN-AT Results for Gasoline..................................148 2.2.2.4.4 Summary of Screening Model Analysis ....................................................150 2.2.3 Task 7 and Task 8 Tool Refinement and Report .................................................. 151 2.2.3.1 Chemical Mixture Tool (CMT) Evaluation and Calibration ......................... 151 2.2.3.1.1 Viscosity Comparison ................................................................................152 2.2.3.1.2 Interfacial Tension Comparison.................................................................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 2.2.3.2 Sensitivity and Uncertainty Analysis of Chemical Mixture Tool (CMT) ..... 157 2.2.3.2.1 Sensitivity Analysis ...................................................................................157 2.2.3.2.2 Uncertainty Analysis..................................................................................159 2.2.3.3 Color Coding and Property Ranking ............................................................. 162

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8 CHAPTER 3. FINDINGS AND APPLICATIONS ........................................................ 163 3.1 TYPOLOGY TABLE .................................................................................................. 163 3.2 CHEMICAL MIXTURE TOOL DESIGN AND APPLICATION.............................. 164 3.3 FATE AND TRANSPORT OF ETHANOL-BLENDED GASOLINE....................... 164 CHAPTER 4. CONCLUSIONS AND RECOMMENDATIONS .................................... 165 4.1 CONCLUSIONS.......................................................................................................... 165 4.2 LIMITATIONS AND FURTHER RESEARCH RECOMMENDATIONS................ 165 REFERENCES ............................................................................................................ 168 Appendix A. Interview Questionnaire and Interview List.......................................................... A-1 Appendix B. Collected Chemical Properties .............................................................................. B-1 Appendix C. Top-Ranked Hazardous Materials Reported for Incidents or Transported ........... C-1 Appendix D. Major UN# NOS Hazardous Materials ................................................................. D-1 Appendix E. Review of Screening Models..................................................................................E-1 Appendix F. Classification of Hazardous Materials Transported...............................................F-1 Appendix G. Evaluating UNIFAC, Cosolvency and LSER Methods ........................................ G-1 Appendix H. Tool Design Process Example............................................................................... H-1 Appendix I. Synthetic Gasoline and Retail Gasoline Compositions ............................................I-1 Appendix J. HSSM Simulation Results ....................................................................................... J-1 Appendix K. MOFAT Simulation Results.................................................................................. K-1 Appendix L. BIOSCREEN-AT Simulation Results ....................................................................L-1 Appendix M. User Operational Manual..................................................................................... M-1