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Partition coefficient

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Description of key information

Partition coefficient n-octanol/water:
Calculated based on individual solubilituies in N-octanol and water: > 3.2 at 20°C.
Estimated with KOWWIn v1.67: Log Pow (CAS 7333-86-0): ca. 9.4; Log Pow (CAS 37437-26-6): ca. 17.1

Key value for chemical safety assessment

Additional information

Due to the very poor water solubilities of the two main constituents (CAS 7333-86-0 and 37437-26-6) of this multi-constituent substance application of the shake flask method to determine the partition coefficient is not applicable. (The water solubility of the main constituent with CAS No. 7333-86-0 is below the detection limit of the analytical method. The water solubility of the second main constituent of the reaction mass with CAS 37437-26-6 is even lower.) Therefore the partition coefficient can only be estimated by calculation from the individual solubilities in n-octanol and water according to REGULATION (EC) No 440/2008 - A.8. PARTITION COEFFICIENT - Appendix 1 Calculation/estimation methods. Using this approach the partition coefficient n-octanol/water was determined to be log Pow > 3.2 at 20°C.

It can be assumed that the actual value of log Pow is significantly higher than this calculated value as the number for the water solubility used in the calculation is only a limit value (< 0.1 mg/L).

To confirm this assumption calculations were performed for the two main constituents of the multiconstituent substance using the software KOWWIN v1.67 of U.S. Environmental Protection Agency (EPA). The partition coefficients (n-octanol/water) of these two constituents werde determined to be ca. 9.4 for CAS No. 7333-86-0 and ca. 17.1 for CAS No. 37437-26-6.