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Environmental fate & pathways

Adsorption / desorption

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Adsorption was determined by using QSAR-model (KOCWIN (v 2.00) of U.S. EPA). As the determination of a mixture Koc-value was impossible, Koc-values for the pure homologues contained in the mixture were calculated. Therefore Smiles-codes of the unethoxylated alcohols as well as the alcohol ethoxylates of each of the homologues contained in the mixture were entered in EPIWIN. Additionally the Koc was determined according to another specific QSAR method, developed for alcohol ethoxylates from measured sorption data by van Compernolle et al. (2006). The work by these authors has investigated the adsorption of several radio-labelled specific alcohol ethoxylate homologues onto activated sludge and river water solids. These results, together with results from validated published and unpublished work, were used to derive a Koc based sorption QSAR. It can be expected that the work carried out by van Compernolle et al. (2006) describes the adsorption properties of alcohol ethoxylates more specific than the EPIWIN model. In case of alcohol ethoxylate (C12 -13, < 2.5 EO) the log Koc values estimated according to the method of van Compernolle et al. (2006) ranged from 3.7 to 4.1.Based on the composition of the mixture the weighted average of the log Koc values was calculated to be 3.9 L/kg (Koc = 7943 L/kg).

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