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EC number: 236-164-7 | CAS number: 13197-76-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- As the substance is surface active, it is not possible to experimentally measure partition coefficient. Thus it has been calculated for selected constituents using KOWWIN Version 1.68 (the Log Octanol-Water Partition Coefficient Program) in EPI Suite, which estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOW is estimated only from chemical structure.
- Qualifier:
- according to guideline
- Guideline:
- other: EPI Suite calculation (KOWWIN, version 1.68)
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.3
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Partition coefficient values have been calculated using KOWWIN (v1.68 estimate within the in EPI Suite software). The components calculated had Log Kow values from -7.24 to -0.39. The main constituent, dodecyl(2-hydroxy-3-sulphonatropropyl)dimethylammonium, had a calculated Log Kow value of -1.30.
- Executive summary:
Partition coefficient values have been calculed using KOWWIN (v1.68 estimate within the in EPI Suite software). The components calculated had Log Kow values from -7.24 to -0.39. The main constituent, dodecyl(2-hydroxy-3-sulphonatropropyl)dimethylammonium, had a calculated Log Kow value of -1.30.
Reference
Constituent |
Molecular formula |
Log Kow (KOWWIN v1.68 estimate) |
Composition (%) |
Dodecyl(2-hydroxy-3-sulphonatropropyl)dimethylammonium |
C17H38NO4S |
-1.30 |
74.5 |
Sodium 3-chloro-2-hydroxypropane-1-sulfonate |
C3H6ClO4SNa |
-4.83 |
15 |
Sodium 1,2-dihydroxy-3-propanesulfonate |
C3H7O5SNa |
-6.14 |
6.0 |
Disodium 2-hydroxypropane-1,3-disulfonate |
C3H6O7S2Na2 |
-7.24 |
1.6 |
N-(2,3-Dihydroxypropyl)-N,N-dimethyl-n-dodecylammonium chloride |
C17H38ClNO2 |
-0.39 |
2.3 |
Sodium chloride |
NaCl |
-0.46 |
0.4 |
Description of key information
Partition coefficient values have been calculated using KOWWIN (v1.68 estimate within the in EPI Suite software). The components calculated had Log Kow values from -7.24 to -0.39. The main constituent, dodecyl(2-hydroxy-3-sulphonatropropyl)dimethylammonium, had a calculated Log Kow value of -1.30.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.3
- at the temperature of:
- 25 °C
Additional information
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