Registration Dossier
Registration Dossier
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EC number: 931-596-9 | CAS number: 1335203-30-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 737
Additional information
The soil adsorption and desorption potential (Koc) of the test substance, C8-18 and C18-unsatd. MIPA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPI Suite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter. Using the MCI and log Kow methods, the predicted Koc values for all the constituents were estimated to range from 10 to 1.32E+04 L/kg and from 7.6 to 1.39E+04 L/kg, respectively. The corresponding log Koc values ranged from 1 to 4.12 and from 0.88 to 4.14 (US EPA, 2019). Since all constituents meet the MW and structural fragment molecular descriptor domain criteria as defined in the KOCWIN v 2.01 user guide of EPI Suite, the Koc predictions were considered to be moderately accurate. Given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of each constituent in the substance, was calculated to dampen the errors in predictions. The weighted average Koc (log Koc) values were calculated as 2935.65 L/kg (log Koc= 3.47) and 2538.88 L/kg (log Koc= 3.4), using the MCI and log Kow methods, respectively. Based on the above information, the test substance is expected to have a moderate adsorption potential (US EPA, 2012) to soil and sediment, leading to slow migration to ground water. Overall, the Koc predictions for the test substance using the KOCWIN model of EPI Suite can be considered to be reliable with high to moderate confidence.
An average value of 2737 L/kg is considered for risk assessment purposes.
Furthermore, after discussion with ECHA in the frame of a Dossier Improvement Action Plan (DIAP), Koc testing according to OECD Guideline 106 is planned with the FAA category member isoC18 MIPA in order to support the modelling results obtained with EPISuite across all MIPA-FAA substances.
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