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EC number: 264-120-7 | CAS number: 63393-96-4
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
The substance is a multi-constituent with surface activity (27 mN/m), therefore, it is not possible to determine the log Pow experimentally. The log Pow has to be calculated instead from the water solubility value and the octanol solubility value. For the individual substructures of the registered substance the log KOWs were calculated using the transformed equation log S(mol/L) = 0.796 -0.854 log KOW - 0.00728 MW+ Sum corrections (Meylan et Howard, 1994 / Meylan et al. 1996) and an experimentally derived water solubility result (OECD 105). For the individual substructure values in the range of log KOW -0.094 and 0.32 were deviated.
Based on the equation from Meylan et al. provided by KOWwin (EpiSuite by US EPA):
log S(mol/L) = 0.796 -0.854 log KOW - 0.00728 MW+ Sum corrections
the transformed equation was deviated:
log S(mol/L) = 0.796 -0.854 log KOW - 0.00728 MW
=> log KOW =(log S(mol/L) -0.796 + 0.00728 MW)/ -0.854
Based on the transformed equation the following log KOWs were deviated:
for substructure Methyl-trioctyl-ammonium chlorid (3x C8) the log KOW was deviated to be: 0.52
log KOW = (-2.597 - 0.796 + (0.00728 x 404.2))/ -0.854 = 0.52
for substructure Decyl-methyl-dioctyl-ammonium chlorid (1xC10;2x C8) was deviated to be: 0.32
log KOW = (-2.62 - 0.796 + (0.00728 x 432.2))/ -0.854 = 0.32
for substructure Didecyl-methyl-octyl-ammonium chlorid (2xC10;1x C8) was deviated to be: 0.12
log KOW = (-2.65 - 0.796 + (0.00728 x 460.3))/ -0.854 = 0.12
for substructure Tridecyl-methyl-ammonium chlorid (3xC10) was deviated to be: -0.094
log KOW = (-2.67 - 0.796 + (0.00728 x 488.3))/ -0.854 = -0.094
an additional detail discussion is provided in chap. 13 " Determination of log KOW from experimental water solubility results"
Key value for chemical safety assessment
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