Registration Dossier
Registration Dossier
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EC number: 271-689-5 | CAS number: 68604-38-6
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
Studies investigating the adsorption/desorption behaviour of Fatty acids, C16-18 and C18-unsatd., hexaesters with dipentaerythritol (CAS 68604-38-6) are currently not available. Calculated values of log Koc of 27.6 and 30.7 indicate a high adsorption potential of the substance (Blum, 2011). The calculation for the main components was based on molecular connectivity index (MCI). The model has no universally accepted definition of model domain, but since the Kow of the substance is outside the Kow range of the training set for both models, the results should be taken with caution. Though the calculated values my not be fully reliable a high adsorption potential is indicated. Additionally, log Koc was calculated for the substance 3-(butanoyloxy)-2-({3-(butanoyloxy)-2,2-bis[(butanoyloxy)methyl]propoxy}methyl)-2-[(butanoyloxy)methyl]propyl butanoate, which has the same structure as the C16 FA component and C18 FA component of Fatty acids, C16-18 and C18-unsatd., hexaesters with dipentaerythritol (CAS 68604-38-6), except for the shorter fatty acid chain (water solubility < 0.001 mg/L; log Kow 6.91). 3-(butanoyloxy)-2-({3-(butanoyloxy)-2,2-bis[(butanoyloxy)methyl]propoxy}methyl)-2-[(butanoyloxy)methyl]propyl butanoate fits in the domain of the training set, and the resulting Koc value of 8.83 (MCI) is reliable. The adsorption potential for Fatty acids, C16-18 and C18-unsatd., hexaesters with dipentaerythritol (CAS 68604-38-6) is expected to be higher, due to the length of the fatty acid chain.
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