Registration Dossier
Registration Dossier
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EC number: 252-917-2 | CAS number: 36211-43-5
Endpoint summary
Administrative data
Description of key information
The transport and distribution of barium 3,5,5 -timetylhexanoate in the environment is most accurately evaluated by separately assessing the fate of its moieties barium cations and trimetylhexanoate anions (and the structural analogue neodecanoic acid).
Barium
The coefficient for partitioning of barium between particulate matter and water (Kpsusp) of 5,217 L/Kg was derived for EU waters whereas the Kp for the distribution between sediment and water (Kpsed) was estimated with 3,478 L/kg. For soil, a solid-water partitioning coefficient of 60.3 L/kg was determined experimentally.
Trimethyl hexanoate (and structural analogue neodecanoic acid)
The environmental fate of trimethyl hexanoate is (in parts) assessed based on data available for its structural analogue neodecanoic acid. The logKoc of neodecanoic acid is estimated with 121 L/kg). Based on the outcome of the Molecular Connectivity Index (MCI) model of KOCWIN (v 2.00), the logKoc of trimethyl hexanoate is 1.48 (Koc = 30.4 L/kg) whereas a logKoc of 100. 7 (logKoc = 2.0) is predicted when based on the Kow estimate. Trimethyl hexanoate is within the applicability domain of KOCWIN (v.2.00). Since the MCI methodology is more accurate than the log Kow methodology, when based on an estimated log Kow, the MCI model estimate is applied.
Additional information
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