These tools are heavily based on parameter estimation algorithms such as structure activity relationships (SARs). They must be used with caution as the accuracy cannot be assured especially if you are outside fo the predictive space (i.e., your chemical has properties that are not fully represented in the calibration data set). Whenever possible you should use actual measured values, rather than those estimated by these methods.
Estimation Program Interface (EPI) Suite is a Windows-based set of physical/chemical property and environmental fate estimation programs. It uses a single input to run the following estimation programs:
- KOWWIN:Estimates log KOW using an atom/fragment contribution method.
- AOPWIN: Estimates rates and atmospheric half-lives using assumed hydroxyl radical and ozone concentrations.
- HENRYWIN: Calculates the Henry’s Law constants using both the group contribution and the bond contribution methods.
- MPBPWIN: Melting point, boiling point, and vapor pressure of organic chemicals are estimated using a combination of techniques.
- BIOWIN: Estimates aerobic and anaerobic biodegradability of organic chemicals using 7 different models.
- BioHCwin: Estimates biodegradation half-life for hydrocarbons.
- KOCWIN: Estimates the organic carbon-normalized sorption coefficient for soil and sediment, KOC, using two different models
- WSKOWWIN: Estimates a chemical’s water solubility from the KOW and applicable correction factors if any.
- WATERNT: Estimates water solubility directly using a "fragment constant" method similar to that used in the KOWWIN program.
- BCFBAF: Estimates fish bioconcentration factor and its logarithm using two different methods.
- HYDROWIN: Estimates aqueous hydrolysis rate constants and half-lives for selected chemical classes.
- KOAWIN: Estimates KOA, the octanol/air partition coefficient.
- AEROWIN: Estimates the fraction of airborne substance sorbed to airborne particulates.
- WVOLWIN: Estimates the rate of volatilization of a chemical from rivers and lakes.
- STPWIN: Predicts the removal of a chemical in a typical activated sludge-based sewage treatment plant.
- LEV3EPI: Predicts partitioning of chemicals among air, soil, sediment, and water.
- ECOSAR Estimates the aquatic toxicity of industrial chemicals.
Ecological Structure Activity Relationships (ECOSAR) program can estimate a chemical's acute and chronic toxicity to aquatic organisms such as fish, aquatic invertebrates, and aquatic plants. It uses Structure Activity Relationships (SARs) encoded into a public-domain program that can be downloaded from the ECOSAR website. Its internal database includes a range of physical properties that are reported along with the toxicity results.
Persistence, Bioaccumulative and Toxic (PBT) Profiler uses a range of models to estimate partitioning among water, soil, sediment and air as well as half-lives for the compounds of interest in those phases. It will also provide values for bioconcentration factor and fish toxicity. This is an on-line tool supported by the US EPA.
Integrated Risk Information System (IRIS). This a US EPA database with information for more than 550 chemical substances on human health effects that may result from exposure to various substances in the environment. This database is normally searched on-line.
Agency for Toxic Substances and Disease Registry (ATSDR) Toxic Substances Portal. This site contains ATSDR's Toxicological Profiles, which are comprehensive reports on over 300 compounds, elements and chemical groups.