Registration Dossier
Registration Dossier
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EC number: 271-347-5 | CAS number: 68541-50-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Koc (MCI) = 10000000000; log Koc = 14.68 - 14.74 (KOCWIN v2.00)
Key value for chemical safety assessment
Additional information
Experimental data on the adsorption potential of the
2-ethyl-2-(((1-oxoisooctadecyl)oxy)methyl)-1,3-propanediyl bis
(isooctadecanoate) (CAS 68541-50-4) are not available. Using KOCWIN
Program v2.00 log Koc values were calculated based on log Kow and on the
molecular connectivity index (MCI) (Kuckuck, 2012). For the component
Trimethylolpropane triester of 16-methylheptadecanoic acid log Koc
values of 14.68 (MCI) and of 14.71 (based on log Kow) were calculated.
For the component Trimethylolpropane triester of 15-methylheptadecanoic
acid the calculated log Koc values were 14.74 (MCI) and 14.71 (based on
log Kow). These models have no universally accepted definition of model
domain, but since the components are 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{[(4-methylpentanoyl)oxy]methyl}butyl 4-methylpentanoate, which
has the same structure as
2-ethyl-2-(((1-oxoisooctadecyl)oxy)methyl)-1,3-propanediyl bis
(isooctadecanoate) (CAS 68541-50-4), except for the shorter fatty acid
chain (water solubility < 0.001 mg/L; log Kow 7.47). The substance
2,2-bis{[(4-methylpentanoyl)oxy]methyl}butyl 4-methylpentanoate fits in
the domain of the training set, and the resulting Koc values 4.93 (based
on Kow) and 5.30 (MCI) are reliable.
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