Registration Dossier
Registration Dossier
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EC number: 275-063-2 | CAS number: 70955-74-7
Partition coefficient
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:
- Modelled information was provided as standard assays are not anticipated to work for this substance.
Data source
Reference
- Reference Type:
- other: Modelling Report
- Title:
- EPISuite Results for Diisotridecyl Phosphonate
- Author:
- U.S. EPA
- Year:
- 2 018
- Bibliographic source:
- EPISuite Model 4.1
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Modelled data using an acceptable model.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Diisotridecyl phosphonate
- EC Number:
- 275-063-2
- EC Name:
- Diisotridecyl phosphonate
- Cas Number:
- 70955-74-7
- Molecular formula:
- C26H55O3P
- IUPAC Name:
- diisotridecyl phosphonate
Constituent 1
Study design
- Analytical method:
- other: Modelled data
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 10.2
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
Any other information on results incl. tables
===============================
Log Kow(version 1.68 estimate): 10.21
SMILES : O=P(OCCC(C)CC(C)CC(C)CCC)OCCC(C)CC(C)CC(C)CCC
CHEM : Diisotridecyl Phosphonate
MOL FOR: C26 H55 O3 P1
MOL WT : 446.70
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 8 | -CH3 [aliphatic carbon] | 0.5473 | 4.3784
Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932
Frag | 6 | -CH [aliphatic carbon] | 0.3614 | 2.1684
Frag | 2 | -O-P [aliphatic attach] |-0.0162 | -0.0324
Frag | 1 | O=P |-2.4239 | -2.4239
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 10.2127
Applicant's summary and conclusion
- Conclusions:
- Based on the KOWWIN v1.68 model in EPISUITE v4.11 the log Kow is 10.21.
- Executive summary:
The KOWWIN v1.68 model in EPISUITE v4.11 produced the follwoing for Kow:
===============================
Log Kow(version 1.68 estimate): 10.21
SMILES : O=P(OCCC(C)CC(C)CC(C)CCC)OCCC(C)CC(C)CC(C)CCC
CHEM : Diisotridecyl Phosphonate
MOL FOR: C26 H55 O3 P1
MOL WT : 446.70
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 8 | -CH3 [aliphatic carbon] | 0.5473 | 4.3784
Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932
Frag | 6 | -CH [aliphatic carbon] | 0.3614 | 2.1684
Frag | 2 | -O-P [aliphatic attach] |-0.0162 | -0.0324
Frag | 1 | O=P |-2.4239 | -2.4239
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 10.2127
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