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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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.

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
09/10/2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Reference
Reference Type:
other: Software
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
KOWWIN Program (v1.68) Results:
===============================

Log Kow(version 1.69 estimate): 3.34

SMILES : CCCCCCON=O
CHEM :
MOL FOR: C6 H13 N1 O2
MOL WT : 131.18
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555
Frag | 1 | -N=O [nitroso] |-0.1299 | -0.1299
Frag | 1 | -O-N [oxygen, nitrogen attach] | 0.2352 | 0.2352
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 3.3371

GLP compliance:
no
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid

Study design

Analytical method:
not specified

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
ca. 3.34
Remarks on result:
not measured/tested
Remarks:
KOWWIN v1.68 (estimated)

Applicant's summary and conclusion

Conclusions:
The partition coefficient octanol-water is log Pow = 2.9. The calculation was performed by useing software EPI Suite v1.44. (KOWWIN v1.67 estimate).
Executive summary:

The partition coefficient octanol-water is log Pow = 2.9. The calculation was performed by useing software EPI Suite v1.44.