Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 308-208-6 | CAS number: 97925-95-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.68; Estimation Programs Interface Suite (TM) for Microsoft (R) Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables". - GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 4.39
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.68; Estimation Programs Interface Suite (TM) for Microsoft (R) Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables". - GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 5.37
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
Referenceopen allclose all
QSAR result; temperature and pH are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that the test substance has surface-active properties the calculated value for log Pow is reported with restrictions.
KOWWIN Program (v1.68) Results:
========================================
Log Kow(version 1.68 estimate): 4.39
SMILES : CCCCCCCCCCCCCN(CCO)(CCO)
CHEM :
MOL FOR: C17 H37 N1 O2
MOL WT : 287.49
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 4.3908
QSAR result; temperature and pH are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that the test substance has surface-active properties the calculated value for log Pow is reported with restrictions.
KOWWIN Program (v1.68) Results:
========================================
Log Kow(version 1.68 estimate): 5.37
SMILES : CCCCCCCCCCCCCCCN(CCO)(CCO)
CHEM :
MOL FOR: C19 H41 N1 O2
MOL WT : 315.54
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 5.3730
Description of key information
log Kow 4.39 (C13) - 5.37 (C15)
(EPIWIN calculation, 2014)
mean value (C13-C15): 4.88 (used as key value)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.88
- at the temperature of:
- 20 °C
Additional information
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.
