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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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Diss Factsheets

Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps
Qualifier:
no guideline followed
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
GLP compliance:
no
Type of method:
other: validated (Q)SAR
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
No test material used.
SMILES : N(C(C)(C)C)Cc(cccc1)c1
CHEM : Benzenemethanamine, N-(1,1-dimethylethyl)-
MOL FOR: C11 H17 N1
MOL WT : 163.26
Key result
Type:
log Pow
Partition coefficient:
2.897
Temp.:
25 °C
pH:
7
Remarks on result:
other: assume neutral pH
Details on results:
Log Kow(version 1.68 estimate): 2.90

SMILES : N(C(C)(C)C)Cc(cccc1)c1
CHEM : Benzenemethanamine, N-(1,1-dimethylethyl)-
MOL FOR: C11 H17 N1
MOL WT : 163.26
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.8974


Conclusions:
The log Kow of the pure substance is 2.8974 or 2.9, estimated by EPI-Suite (v.4.11) using the module WSKOW (v1.68).

Description of key information

2.90 (est.)

Key value for chemical safety assessment

Log Kow (Log Pow):
2.9
at the temperature of:
25 °C

Additional information