Registration Dossier
Registration Dossier
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EC number: 947-969-4 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- May 2018
- 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 adequate and reliable documentation / justification
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00, MCI based method and Log Kow based method
Full reference and details of the used formulas can be found in: Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992)
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 3.569 dimensionless
- Remarks on result:
- other: Phosphoric acid, iso-C13 monoester; MCI method
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- 3.894 dimensionless
- Remarks on result:
- other: Phosphoric acid, iso-C13 monoester; log Kow method
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- 6.913 dimensionless
- Remarks on result:
- other: Phosphoric acid, iso-C13 DIester; MCI method
- Sample No.:
- #4
- Type:
- log Koc
- Value:
- 7.146 dimensionless
- Remarks on result:
- other: Phosphoric acid, iso-C13 diester; log Kow method
- Conclusions:
- Log Koc = 3.569, based on constituent Phosphoric acid, mono(iso-tridecyl) ester (MCI method)
Log Koc = 6.913, based on constituent Phosphoric acid, di(iso-tridecyl) ester (MCI method) - Executive summary:
Log Koc = 3.569, based on constituent Phosphoric acid, mono(iso-tridecyl) ester (MCI method)
Log Koc = 6.913, based on constituent Phosphoric acid, di(iso-tridecyl) ester (MCI method)
Reference
Monoester:
KOCWIN Program (v2.00) Results:
==============================
SMILES : C(C)CCCCCCCCCCCOP(=O)(O)O
CHEM :
MOL FOR: C13 H29 O4 P1
MOL WT : 280.35
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 8.561
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.0625
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 3.5685
Estimated Koc: 3703 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.18
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7903
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 3.8937
Estimated Koc: 7828 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : C(C)CCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C26 H55 O4 P1
MOL WT : 462.70
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.977
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.4074
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 6.9134
Estimated Koc: 8.193e+006 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 11.06
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 7.0427
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 7.1461
Estimated Koc: 1.4e+007 L/kg <===========
Diester:
KOCWIN Program (v2.00) Results:
==============================
SMILES : C(C)CCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C26 H55 O4 P1
MOL WT : 462.70
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.977
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.4074
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 6.9134
Estimated Koc: 8.193e+006 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 11.06
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 7.0427
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 7.1461
Estimated Koc: 1.4e+007 L/kg <===========
Description of key information
Log Koc = 3.569, based on constituent Phosphoric acid, mono(iso-tridecyl) ester (MCI method)
Log Koc = 6.913, based on constituent Phosphoric acid, di(iso-tridecyl) ester (MCI method)
Key value for chemical safety assessment
- Koc at 20 °C:
- 3 706.8
Additional information
Log Koc = 3.569, based on constituent Phosphoric acid, mono(iso-tridecyl) ester (MCI method)
Log Koc = 6.913, based on constituent Phosphoric acid, di(iso-tridecyl) ester (MCI method)
The disseminated dossier for the alcohol reports a value for log Koc of 3.17.
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