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APPENDIX H
Tool Design Process Example
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Mixture Input (Temperature and Volume, Weight or Mole Fraction)
Raoult's Law Conversion of Volume, Weight and Mole Estimate Viscosity, Diffusion
Fraction Coefficients
xlUNIFAC Evaluation
Yes No
Module 1 xlUNIFAC Module 2 or 3
Reiteration Between mixture and Water till Presence of Cosolvents
Yes No
Fi , mw , n+1 - F i , mw , n
× 100 5% Module 2 Module 3
Fi , mw , n
Cosolvency-Log K ow Raoult's
Model Law
Output of Mixture and Component Properties
Emergency Fate & Transport
Response Model (HSA Color Coding Export for other Applications
Guidance Screening Model)
Upgrade Regulator
Fate Model
Equipment Decision
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 is 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 (details 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).
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Example 1. Synthetic Gasoline
The mixture components and the mass fractions are shown in the Input Interface below.
Mixture Input Interface of Example 1.
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Output Table of Example 1.
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Pure Component Output Table of Example 1.
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Tool Step 1 of Example 1.
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Tool Step 2_1 of Example 1.
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Tool Step 2_2 of Example 1.
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Tool Step 3_1 of Example 1.
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Tool Step 3_2 of Example 1.
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Tool Step 3_1(2) of Example 1.
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Tool Step 3_2(Final) of Example 1.
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Tool Step 3_1(3) of Example 1.
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Tool Step 3_1(4) of Example 1.
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Tool Step 3_1(Final) of Example 1.
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Example 2. Chlorinated Solvents
The mixture components and the mass fractions are shown in the Input Interface below.
Input Interface of Example 2.
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Output Table of Example 2.
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Pure Component Output Table of Example 2.
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Step 1 of Example 2.
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Step 2_1 of Example 2.
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Step 2_2 of Example 2.
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Step 3_1 of Example 2.
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