Registration Dossier
Registration Dossier
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EC number: 203-916-0 | CAS number: 111-86-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Adsorption to the solid soil phase is expected.
Key value for chemical safety assessment
- Koc at 20 °C:
- 7 067
Additional information
The Koc for the uncharged molecule was estimated using both models of KOCWIN v2.00 of EPI Suite v4.11 (BASF SE, 2013). Using the Molecular Connectivity Index (MCI) which is regarded as more reliable compared to the log Kow method, the log Koc for the uncharged molecule was estimated to be 2.7 (Koc = 488 L/kg). Based on the measured log Kow of 3.46 (see IUCLID Ch. 4.7), the log Koc was estimated at 2.8 (Koc = 656 L/kg) using the log Kow method. Both methods are based on fragment corrections. The substance was within the estimation domain of both models.
The pKa of 10.6 (measured; OXEA, 2010, AN-ASB 0430) indicates that the molecule will exist primarily as a cation in the environment and cations generally adsorb stronger to soils containing organic carbon and clay than their neutral counterparts. Hence, the results from the KOCWIN models may underestimate adsorption to organic carbon since it does not consider the ionic structure of the molecule.
Regarding the charged molecule, at pH 7 the log Koc was estimated to be 4.25 (Koc = 17605 L/kg) following the method of Franco & Trapp (2008, 2009, 2010) and using the pKa of 10.6 and the measured log Kow for the uncharged molecule of 3.3 (at pH 13, Gagnaire et al., 1993). The correction was performed for pH 5, 7, and 8, which represents 98% of the European soils.
[LogKoc: 3.849]
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