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Physical & Chemical properties

Partition coefficient

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Administrative data

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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 EPI Suite
Qualifier:
equivalent or similar to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance Potassium dodecyl sulfate.
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 : Potassium dodecyl sulfate
- Molecular formula : C12H25KO4S
- Molecular weight : 304.49 g/mol
- Smiles notation : S(OCCCCCCCCCCCC)(=O)([O-])=O.[K+]
- InChl : 1S/C12H26O4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
1.692
Temp.:
25 °C
Remarks on result:
other: Other detaiils not known
Details on results:
The LogPow of the test chemical Potassium dodecyl sulfate was estimated to be 1.69.

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 1.69

SMILES : S(=O)(=O)(O(K))OCCCCCCCCCCCC

CHEM : Sulfuric acid, monododecyl ester, potassium salt

MOL FOR: C12 H25 O4 S1 K1

MOL WT : 304.49

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473

Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021

Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566

Frag | 1 | -O-SO2-O- [sulfate, linear] | 1.3500 | 1.3500

Factor| 1 | S-O-{Na,K,Li} [coef*(1+0.3*(NUM-1))] |-4.5800 | -4.5800

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 1.6918

Conclusions:
The estimated logPOW of the test substance Potassium dodecyl sulfate was 1.69.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance Potassium dodecyl sulfate (CAS no. 4706 -78 -9). The estimated logPOW of the test substance Potassium dodecyl sulfate was 1.69. Based on this value, chemical Potassium dodecyl sulfate 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 program, the estimated logPOW of the test substance Potassium dodecyl sulfate was 1.69. Based on this value, chemical Potassium dodecyl sulfate can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.69
at the temperature of:
25 °C

Additional information

Based on the available data from modeling database EPI suite using the KOWWIN V1.68 program, the estimated logPOW of the test substancePotassium dodecyl sulfatewas 1.69. Based on this value, chemical Potassium dodecyl sulfate can be considered to be hydrophilic in nature.