Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 209-790-3 | CAS number: 593-45-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: scientifically accepted calculation method
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The computer program KOWWIN v1.68 (EPIWIN software by US-EPA) uses the chemical structure of a compound to estimate of the contributions from individual molecular fragments and summing them up to predict the logarithmic octanol-water partition coefficient (logPow).
- GLP compliance:
- no
- Remarks:
- QSAR
- Type of method:
- other: logarithmic octanol-water partition coefficient estimate from KOWWIN 1.68
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 9.18
- Remarks on result:
- other: estimated by KOWWIN
- Details on results:
- The substance Octadecane falls in the applicability domain of the model.
- Conclusions:
- log Pow = 9.18 (estimated by KOWWIN 1.68)
- Executive summary:
The logarithmic octanol-water partition coefficient of octadecane has been estimated by KOWWIN v1.68 (EPIWIN software). The obtained value is 9.18.
- Endpoint:
- partition coefficient
- Type of information:
- other: handbook data
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: peer-reviewed handbook
- Qualifier:
- according to
- Guideline:
- other: no data
- Deviations:
- not specified
- GLP compliance:
- no
- Remarks:
- data from handbook
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 9.32
- Remarks on result:
- other: exp. HPLC-k′ correlation (Coates et al. 1985)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 9
- Remarks on result:
- other: calculated-fragment const. (Wang et al. 1992)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 8.13
- Remarks on result:
- other: calculated-molar volume correlation (Wang et al. 1992)
- Conclusions:
- - log Pow = 9.32 (HPLC-k′ correlation, Coates et al. 1985)
- log Pow = 9.00; 8.13 (calculated-fragment const.; calculated-molar volume correlation, Wang et al. 1992) - Executive summary:
According to the Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, the partition coefficient of Octadecane is
- log Pow = 9.32 (exp. HPLC-k′ correlation, Coates et al. 1985)
- log Pow = 9.00; 8.13 (calculated-fragment const.; calculated-molar volume correlation, Wang et al. 1992)
Referenceopen allclose all
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 9.1812
Description of key information
- log Pow = 9.32 (exp. HPLC-k′ correlation, Coates et al. 1985)
- log Pow = 9.00; 8.13 (calculated-fragment const.; calculated-molar volume correlation, Wang et al. 1992)
- log Pow = 9.18 (estimated by US-EPA software KOWWIN v1.68)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 9.32
- at the temperature of:
- 20 °C
Additional information
The log Pow of 9.32 was chosen as the key value since it was the only experimental value available. It is assumed that the value of Pow was measured at room temperature (20°C). In this context it is important to emphasise that the effect of temperature on log Pow is not great - usually on the order of 0.001 to 0.01 Iog Kow units per degree - and may be either positive or negative.
The estimated values are in the same range, allowing the conclusion that the key value can be considered sufficiently reliable.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
Route: .live2