Registration Dossier
Registration Dossier
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EC number: 201-089-0 | CAS number: 78-16-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Koc (MCI) = 2028000; log Koc = 6.31 (KOCWIN v2.00)
Key value for chemical safety assessment
Additional information
Experimental data on the adsorption potential of 2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]propane-1,3-diyl bisheptanoate (CAS 78-16-0) are not available. Using KOCWIN Program (v2.00), log Koc values of 5.87 and 6.31 were calculated, based on log Kow and on molecular conductivity index (MCI), respectively (Blum, 2011). These models have no universally accepted definition of model domain, but since 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 2,2-bis[(hexanoyloxy)methyl]butyl hexanoate, which has the same structure as 2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]propane-1,3-diyl bisheptanoate (CAS 78-16-0), except for the shorter fatty acid chain (water solubility < 0.001 mg/L; log Kow 7.69). The substance 2,2-bis[(hexanoyloxy)methyl]butyl hexanoate fits in the domain of the training set, and the resulting Koc values 5.05 (based on Kow) and 5.53 (MCI) are reliable. The calculated results are supported by data on an experimental log Koc of 3.93 (Windeatt, 1996). Thus a high adsorption potential of the substance is expected.
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