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Partition coefficient

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Reference
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:
data is from modelling databases
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test chemical Sodium 4-(2-methylprop-2-en-1-yl)benzenesulfonate (CAS no. 1208-67-9).
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (IUPAC name): Sodium 4-(2-methylprop-2-en-1-yl)benzenesulfonate
- Molecular formula: C10H12O4S.Na
- Molecular weight: 250.249 g/mol
- Smiles notation: S(=O)(=O)([O-])c1ccc(OCC(C)=C)cc1.[Na+]
- InChl: 1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
-1.01
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical Sodium 4-(2-methylprop-2-en-1-yl)benzenesulfonate was estimated to be -1.01.
Conclusions:
The estimated logPOW of the test chemical Sodium 4-(2-methylprop-2-en-1-yl)benzenesulfonate was estimated to be -1.01.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test chemical Sodium 4-(2-methylprop-2-en-1-yl)benzenesulfonate (CAS no. 1208 -67 -9). The estimated logPOW of the test chemical Sodium 4-(2-methylprop-2-en-1-yl)benzenesulfonate was estimated to be -1.01. Based on the estimated value, chemical Sodium 4-(2-methylprop-2-en-1-yl)benzenesulfonate can be considered to be hydrophilic in nature.

Description of key information

Based on the available data from modeling database EPI suite using the KOWWIN V1.68 programme, The partition coefficient (logPOW) of the test chemical Sodium 4 -(2 -methylprop-2 -en-1 -yl)benzenesulfonate was estimated to be -1.01. On the basis of this estimated value, chemical Sodium 4-(2-methylprop-2-en-1-yl)benzenesulfonate can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.01
at the temperature of:
25 °C

Additional information

Based on the available data from modeling database EPI suite using the KOWWIN V1.68 programme, The partition coefficient (logPOW) of the test chemical Sodium 4-(2 -methylprop-2 -en-1 -yl)benzenesulfonate was estimated to be -1.01. On the basis of this estimated value, chemical Sodium 4-(2-methylprop-2-en-1-yl)benzenesulfonate can be considered to be hydrophilic in nature.

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