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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
(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:
This substance is hydrolytically unstable and this endpoint cannot be directly measured. Modelled data are provided to complete the assessment.

Data source

Reference
Reference Type:
other: Modelling report
Title:
EPISUITE Modelling of Diisodecyl para cumylphenyl phosphite
Author:
U.S. EPA
Year:
2020
Bibliographic source:
EPISUITE Model 4.11
Report date:
2020

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Modelled data
GLP compliance:
no
Type of method:
calculation method (fragments)
Remarks:
modelled using KOWWIN Program (v1.68)
Partition coefficient type:
octanol-water

Test material

Constituent 1
Reference substance name:
Phosphorous acid, esters diisodecyl and mixed 2,4-bis(1-methyl-1-phenylethyl)phenyl
Molecular formula:
C35H58O3P
IUPAC Name:
Phosphorous acid, esters diisodecyl and mixed 2,4-bis(1-methyl-1-phenylethyl)phenyl
Test material form:
liquid
Details on test material:
primary constituent in registered substances

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
13.03
Temp.:
25 °C
pH:
7
Remarks on result:
not measured/tested
Remarks:
modelled data
Details on results:
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 13.03
SMILES : O(P(Oc(ccc(c1)C(c(cccc2)c2)(C)C)c1)OCCCCCCCC(C)C)CCCCCCCC(C)C
CHEM : diisodecyl para-cumylphenyl phosphite
MOL FOR: C35 H57 O3 P1
MOL WT : 556.82
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 14 | -CH2- [aliphatic carbon] | 0.4911 | 6.8754
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280
Frag | 1 | -O-P [aromatic attach] | 0.5345 | 0.5345
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Frag | 1 | >P- [phosphine type] |-0.5000 | -0.5000
Frag | 2 | -O-P [phosphine phosphorus attach] |-0.7000 | -1.4000
Factor| 1 | >C< (aliphatic), 2 phenyl attach correc |-0.5158 | -0.5158
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 13.0253

Applicant's summary and conclusion

Conclusions:
The log Kow is estimated to be 13.03.
Executive summary:

Using the KOWWIN Program (v1.68), based on chemical fragments, the log Kow is estimated to be 13.03.