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EC number: 272-028-3 | CAS number: 68649-42-3
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:
- Data is from modelling database
- 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 substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt.
- 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: Dialkyl(C1-C14)dithiophosphoric acid, zinc salt
- Molecular formula: C28H60O4P2S4Zn
- Molecular weight: 716.38 g/mol
- Smiles notation: [Zn+2].CCCCCCCOP(=S)([S-])OCCCCCCC.CCCCCCCOP(=S)([S-])OCCCCCCC
- InChl: 1S/2C14H31O2PS2.Zn/c2*1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2;/h2*3-14H2,1-2H3,(H,18,19);/q;;+2/p-2
- Substance type: Organic
- Physical state: Liquid - Key result
- Type:
- log Pow
- Partition coefficient:
- 14.876
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Details on results:
- The LogPow of the test chemical Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 14.88.
- Conclusions:
- The partition coefficient value of the substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 14.88.
- Executive summary:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (CAS no. 68649 -42 -3). The partition coefficient (log Pow) value of the substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 14.88. Based on the estimated value, the substance Dialkyl(C1-C14)dithio phosphoric acid, zinc salt can be considered to be hydrophobic in nature.
Reference
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 14.88
SMILES : S=P(OC)(OCCCCCCCCCCCCCC)S[Zn]SP(OC)(OCCCCCCCCCCCC)=S
CHEM : Phosphorodithioic acid, o,o-di-C1-14-alkyl esters, zinc salts
MOL FOR: C28 H60 O4 P2 S4 Zn1
MOL WT : 716.37
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 24 | -CH2- [aliphatic carbon] | 0.4911 | 11.7864
Frag | 2 | S=P [thio=phosphorus] |-0.6587 | -1.3174
Frag | 4 | -O-P [aliphatic attach] |-0.0162 | -0.0648
Frag | 2 | -S-P [sulfur, phosphorus attach] | 0.6270 | 1.2540
Frag | 1 | [Zn]-S { zinc-sulfur } | 0.8000**| 0.8000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
Log Kow = 14.8764
Description of key information
Based on the available data from modeling database using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 14.88. On the basis of this estimated value, the substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt can be considered to be hydrophobic in nature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 14.88
- at the temperature of:
- 25 °C
Additional information
Based on the available data from modeling database using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 14.88. On the basis of this estimated value, the substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt can be considered to be hydrophobic in nature.
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