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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 275-063-2 | CAS number: 70955-74-7
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- 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:
- Modelling is the only reliable way of generating information on the endpoint given the chemical is both highly insoluble in water and subject to hydrolysis.
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 Kowwin v1.68
- GLP compliance:
- no
- Type of method:
- other: Modelled data
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
- Radiolabelling:
- no
Study design
- Test temperature:
- 25 C
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- Koc
- Value:
- 4 741 000 L/kg
- pH:
- 7
- Temp.:
- 25 °C
- Remarks on result:
- not measured/tested
- Type:
- log Koc
- Value:
- 6.7 dimensionless
- pH:
- 7
- Temp.:
- 25 °C
- Remarks on result:
- not measured/tested
Any other information on results incl. tables
KOCWIN Program (v2.00) Results:
==============================
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
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.171
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.9872
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 6.4933
Estimated Koc: 3.114e+006 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 10.21
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.5726
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 6.6759
Estimated Koc: 4.741e+006 L/kg <===========
Applicant's summary and conclusion
- Conclusions:
- The log Koc was estimated to be 6.6759 using an estimated Koc: 4.741e+006 L/kg from the KOCWIN v2.00 model.
- Executive summary:
The KOCWIN v2.00 model generated the following results for DiTDP:
KOCWIN Program (v2.00) Results:
==============================
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
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.171
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.9872
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 6.4933
Estimated Koc: 3.114e+006 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 10.21
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.5726
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 6.6759
Estimated Koc: 4.741e+006 L/kg <===========
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.
