Registration Dossier
Registration Dossier
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EC number: 601-141-6 | CAS number: 111937-03-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
log Koc > 5 (KOCWIN v2.00)
Key value for chemical safety assessment
Additional information
No studies investigating the adsorption/desorption behaviour of isononanoic acid, C16-18 alkyl esters (CAS 111937-03-2) are available. Using KOCWIN Program (v2.00), log Koc values of 6.09 - 7.53 and 6.09 - 6.61 were calculated, based on log Kow and on molecular connectivity index (MCI), respectively. These models have no universally accepted definition of model domain, but since the substance is outside the Kow range of the training set, the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential, which is also to be expected based on the high log Kow (11.07 - 12.05) and low water solubility (< 0.05 mg/L). Additionally, log Koc was calculated for the substance isononanoic acid, C12 alkyl esters, which has the same structure as isononanoic acid, C16-18 alkyl esters, except for the shorter fatty alcohol chain. Isononanoic acid, C12 alkyl esters fits in the domain of the training set, and the resulting log Koc value of 5.05 (MCI) is reliable. The adsorption potential for isononanoic acid, C16-18 alkyl ester sis expected to be higher, due to the length of the fatty alcohol chain. Based on this information, it can be assumed that the adsorption potential of isononanoic acid, C16-18 alkyl esters is high.
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