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EC number: 293-878-1 | CAS number: 91648-19-0
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 (see endpoint 4.10), it is not possible to accurately measure the partition coefficient using the experimental methods available. Thus it has been calculated for selected constituents of the substance 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
- Analytical method:
- other: Not applicable
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.15
- 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 -0.37. The main constituent, the propanaminium C12 species, has a calculated Log Kow value of -2.34. Compositional information on each component is presented in Section 1.2.
- Executive summary:
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 -0.37. The main constituent, the propanaminium C12 species, has a calculated Log Kow value of -2.34. Compositional information on each component is presented in Section 1.2.
Reference
Constituent |
Molecular formula |
Log Kow (KOWWIN v1.68 est.) % |
|
1-Propanaminium, N-(3-aminopropyl)-2-hydroxy-N,N-dimethyl-3-sulfo-, N-C12-14 acyl derivs., hydroxides, inner salts decyl |
C10 |
C18H39N2O5S |
-3.32 |
C12 |
C20H43N2O5S |
-2.34 |
|
C14 |
C22H47N2O5S |
-1.36 |
|
C16 |
C24H51N2O5S |
-0.37 |
|
Sodium 1,2-dihydroxy-3-propanesulfonate |
C3H7O5SNa |
-6.14 |
|
Disodium 2-hydroxypropane-1,3-disulfonate |
C3H6O7S2Na2 |
-7.24 |
|
N-(2,3-Dihydroxypropyl)-N,N-dimethyl-N-alkylammonium chloride |
- |
-0.39 |
|
Sodium 3-chloro-2-hydroxypropane-1-sulfonate |
C3H6ClO4SNa |
-4.83 |
|
Sodium chloride |
NaCl |
-0.46 |
|
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 -0.37. The main constituent, the propanaminium C12 species, has a calculated Log Kow value of -2.34.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.34
- at the temperature of:
- 25 °C
Additional information
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