Little Pro on 2017-09-14
The EPI (Estimation Programs Interface) Suite™ is a suite of physical/chemical property, aquatic toxicity and environmental fate estimation programs jointly developed by US EPA and Syracuse Research Corp. (SRC). It has now become one of the most frequently used QSAR models in the world. In this article, we will show you what EPI Suite can do and how to use it.
EPI Suite™ consists of the following estimation programs.It only requires a single user input to predict all chemical properties listed below.
Programs |
Predicted properties |
KOWWIN™ |
Log octanol-water partition coefficient, log KOW |
AOPWIN™ |
Gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant, hydroxyl radicals, and a chemical |
HENRYWIN™ |
Henry’s law constant |
MPBPWIN™ |
Melting point, boiling point and vapor pressure of organic chemical substances |
BIOWIN™ |
Aerobic and anaerobic biodegradability of organic chemical substances |
BioHCwin |
Biodegradation half-life for compounds containing only carbon and hydrogen (i.e. hydrocarbons). |
KOCWIN™ |
Organic carbon-normalized sorption coefficient for soil and sediment |
WATERNT™ |
Water solubility |
BCFBAF™ |
Fish bioconcentration factors |
HYDROWIN™ |
Aqueous hydrolysis rate constants and half-lives |
STPWIN™ |
This program predicts the removal of a chemical in a typical activated sludge-based sewage treatment plant. Values are given for total removal and three processes that may contribute to removal: biodegradation, sorption to sludge, and air stripping. |
LEV3EPI™ |
This program contains a level III multimedia fugacity model and predicts partitioning of chemicals among air, soil, sediment, and water under steady state conditions for a default model "environment". |
ECOSAR™ |
Short-term and long-term aquatic toxicity |
EPI Suite is free of charge. It can be downloaded via this link. You will need to download and install Microsoft .NET Framework 2.0 Service Pack 2 first before you can install EPI Suite on your computer and run it. Currently, EPI Suite only works with Windows operation system.
After you have successfully installed EPI Suite on your computer, you shall be able to see the following screen. To start using EPI Suite to predict chemical substance properties, you only need to input chemical name, CAS no. and Smiles code and then click "calculate" button.
Let's assume that we need to use EPI Suite to predict the physio-chemical properties and environmental behavior of a chemical substance due to lack of test data. The following info is the minimum info that you need to input to the EPI Suite.
After you have clicked "calculate" button, you should be able to see the following result window popping up.
If you wish to see more than results, you can change output mode from "summary" to "full".
With above estimations, we can learn many things about the substance Ethanol, 2-((2-nitrophenyl)amino)-:
If some measured data is available, you can input them to EPA Suite to do a refined assessment. This customized data might include water solubility, logPow, Henry's law constant, melting point, boiling point and so on. You can also specify water depth, wind velocity and water flow rate. In addition, you can input measured degradation half-lives and estimated emission values in "fugacity" and "STP" section.
SMILES (Simplified Molecular Input Line Entry System) is a molecular text code of displayed chemical STRUCTURE. It is required as input by many QSAR models. For a big majority of chemical substances, you may find SMILES via the links below.
An online SMILES translator is available from the National Cancer Institute at http://cactus.nci.nih.gov/services/translate/. For a brand new chemical substance, you usually need to draw its chemical structure using commercial software. The software will then give you the SMILES code.
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Tags: Topics - CRA, Chemical Risk Assessment Tutorials