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Environmental fate & pathways

Adsorption / desorption

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Description of key information

Calculation with KOCWIN v4.10 (EPIWIN software by US-EPA), organic-normalized sorption coefficient (Koc): 2.857 L/kg (MCI method estimation) 

Key value for chemical safety assessment

Koc at 20 °C:
2.857

Additional information

The prediction for adsorption of the substance 1-Propanesulfonic acid, 3-mercapto-, monosodium salt to soil was determined by the computer program KOCWIN v2.00 (EPIWIN software) by US-EPA (Chemservice S.A., 2011). The program estimates the organic-normalized sorption coefficient for soil, which is designated as Koc. The following two models are used: the Salbjic molecular connectivity (MCI) method as well as the traditional method which is based on the logPow value of the substance. The MCI method is taken more seriously into account, due to the fact that it includes improved correction factors. For this chemical compound, the metal compound (Na) has been removed by the program to allow the estimation via the MCI method, resulting in a Koc value of 2.857 L/kg. The traditional method gives a value of 0.086 L/kg. It is noted that these results represent a best-fit to the majority of experimental values, due to the fact that the Koc of this structure may be sensitive to the surrounding pH. No GLP criteria are applicable for the usage of this tool, but due to the fact that it is a scientifically accepted calculation method the estimations performed are reliable with restrictions and can be used for the chemical safety assessment.