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Program Modifications & New Features in v3.12 (December 8, 2005)

  1. A Chemical Name Lookup Function has been added .. it can be accessed from the button on the main screen, from the Main Menu bar ("Functions"), or by pressing the Ctrl-N key combination ... To use the Name Lookup function, simply type the chemical name into the entry box and select the "OK" button or press the "Enter" key. If an exact match is found, the SMILES notation and chemical name from the SMILECAS database will be automatically entered in the EPIWIN data entry screen ... if an exact match in not found, a list of the closest index matches will be presented for selection. Upper or lower case letters are not important (do not matter) ... non-Exact index matching uses an algorithm that displaces any leading numbers, commas, or other common chemical nomenclatures and then selects the next closest index matches in the order they occur in the index.

  2. The STP-related data entry functions (Bio P, Bio A and Bio S) have been moved from the main EPISuite input screen to the Main Menu bar ... Three options are now available for selecting the STP half-lives.  The user can select any number or combination of options.  The default is to run STP using both options (1) and (2).  The options are:
    (1) 10,000 hours for the primary clarifier, aeration vessel and settling tank.  This "zeroes out" biodegradation.
    (2) Estimates based on BIOWIN output ... half-lives are assigned based upon an EPA draft method using BIOWIN output.
    (3) User-entered values ... the user enters the half-lives for the primary clarifier, aeration vessel and settling tank.

  3. The BIOWIN program has been modified to include updated designations of the individual models using this numbering scheme: Biowin 1 (for the linear prob. model), Biowin2 (for the nonlinear prob. model), Biowin 3 (for the ultimate survey model), Biowin 4 (for the primary survey model), Biowin 5 (MITI linear) and Biowin 6 (MITI nonlinear).

  4. A ready biodegradability prediction statement has been added to the EPI summary and full outputs.  It is based on a published method.

  5. The EPA defaults for ratios of half-lives used in the Level 3 fugacity model (water-soil-sediment) have been changed from 1-1-4 to 1-2-9.

  6. The STP model results now contain a statement that the EPA-recommended maximum total predicted removal is 99%, and it appears only when predicted removal actually exceeds 99%.

  7. To assist anyone interested in using EPI data to build structure/biodegradability models, the Tab.out and ISIS/Base EPA Upload Table files have been enhanced to include the following:
    (1) Biowin5 (MITI linear model) biodegradation probability
    (2) Biowin6 (MITI nonlinear model) biodegradation probability
    (3) Biowin3 (Ultimate Survey model) numerical output (not the words)
    (4) Biowin4 (Primary Survey model) numerical output (not the words)

  8. The User Guide for BCFWIN, accessed via Help, now includes the experimental data set (training and validation).

  9. The Help button now includes a User Guide for water solubility estimation from fragments, via the program WATERNT (called WATERFRAG in v3.11).
EPI SuiteTM can be downloaded and installed using Download EPI Suite.

 

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