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9A P P E N D I X H Tool Design Process Example
10 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). Yes No Yes No Module 3 Raoult's Law Emergency Response Guidance Color Coding Fate Model Upgrade Equipment Regulator Decision Mixture Input (Temperature and Volume, Weight or Mole Fraction) Raoult's Law Conversion of Volume, Weight and Mole Fraction Module 1 xlUNIFAC Reiteration Between mixture and Water till Module 2 or 3 xlUNIFAC Evaluation Estimate Viscosity, Diffusion Coefficients Presence of Cosolvents Output of Mixture and Component Properties Fate & Transport Model (HSA Screening Model) Export for other Applications Cosolvency-Log K ow Model Module 2 ,, ,,,, nmwi nmwin+1mwi F â FF à 100 ⤠5%
11 Example 1. Synthetic Gasoline The mixture components and the mass fractions are shown in the Input Interface below. Mixture Input Interface of Example 1.
12 Output Table of Example 1.
13 Pure Component Output Table of Example 1.
14 Tool Step 1 of Example 1.
15 Tool Step 2_1 of Example 1.
16 Tool Step 2_2 of Example 1.
17 Tool Step 3_1 of Example 1.
18 Tool Step 3_2 of Example 1.
19 Tool Step 3_1(2) of Example 1.
20 Tool Step 3_2(2) of Example 1.
21 Tool Step 3_2(Final) of Example 1.
22 Tool Step 3_1(3) of Example 1.
23 Tool Step 3_1(4) of Example 1.
24 Tool Step 3_1(Final) of Example 1.
25 Example 2. Chlorinated Solvents The mixture components and the mass fractions are shown in the Input Interface below. Input Interface of Example 2.
26 Output Table of Example 2.
27 Pure Component Output Table of Example 2.
28 Step 1 of Example 2.
29 Step 2_1 of Example 2.
30 Step 2_2 of Example 2.
31 Step 3_1 of Example 2.