Registration Dossier
Registration Dossier
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EC number: 601-420-2 | CAS number: 116265-68-0
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:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Modelled data were used to generated this information given the difficulties with testing this substance.
Data source
Reference
- Reference Type:
- other: Modelled data
- Title:
- EPISUITE 4.1 Results for D25-207
- Author:
- U.S. EPA
- Year:
- 2 018
- Bibliographic source:
- U.S. EPA
- 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:
- Oxybispropylenebis[(1,5,9,13,17,21-hexamethyl-7,15,23,23-tetraphenoxy-3,6,8,11,14,16,19,22-octaoxa-7,15,23-triphosphatricos-1-yl)(phenyl)phosphine]
- EC Number:
- 279-499-4
- EC Name:
- Oxybispropylenebis[(1,5,9,13,17,21-hexamethyl-7,15,23,23-tetraphenoxy-3,6,8,11,14,16,19,22-octaoxa-7,15,23-triphosphatricos-1-yl)(phenyl)phosphine]
- Cas Number:
- 80584-86-7
- Molecular formula:
- C102H134O31P8
- IUPAC Name:
- Diphenyl 6,9,11,14-tetramethyl-7,13-diphenyl-4,10,16-trioxa-7,13-diphosphanonadecane-2,18-diyl bis(6,10,14-trimethyl-8,16,16-triphenoxy-4,7,9,12,15-pentaoxa-8,16-diphosphahexadecan-2-yl) bis(phosphite )
- Reference substance name:
- Triphenyl phosphite
- EC Number:
- 202-908-4
- EC Name:
- Triphenyl phosphite
- Cas Number:
- 101-02-0
- Molecular formula:
- C18H15O3P
- IUPAC Name:
- Phosphorous acid, triphenyl ester
- Reference substance name:
- Phenol
- EC Number:
- 203-632-7
- EC Name:
- Phenol
- Cas Number:
- 108-95-2
- Molecular formula:
- C6H6O
- IUPAC Name:
- phenol
Constituent 1
impurity 1
impurity 2
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 20.215
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
- Remarks:
- modelled data
Any other information on results incl. tables
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 20.22
SMILES : CC(OP(Oc2ccccc2)Oc3ccccc3)COCC(C)OP(Oc4ccccc4)OC(C)COCC(C)OP(Oc5ccccc
5)OC(C)COCC(C)OP(Oc6ccccc6)OC(C)COCC(C)OP(OC(C)COCC(C)OP(Oc7ccccc7)OC
(COCC(C)OP(Oc8ccccc8)OC(C)COCC(OP(Oc9ccccc9)Oc0ccccc0)C)C)Oc1ccccc1
CHEM : Phosphorous acid, oxybis(1-methyl-2,1-ethanediyl) P,P -bis(1,5,9,13,1
7,21-hexamethyl-7,15,23,23-tetraphenoxy-3,6,8,11,1
MOL FOR: C102 H134 O31 P8
MOL WT : 2103.98
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 14 | -CH3 [aliphatic carbon] | 0.5473 | 7.6622
Frag | 14 | -CH2- [aliphatic carbon] | 0.4911 | 6.8754
Frag | 14 | -CH [aliphatic carbon] | 0.3614 | 5.0596
Frag | 7 | -O- [oxygen, aliphatic attach] |-1.2566 | -8.7962
Frag | 60 | Aromatic Carbon | 0.2940 | 17.6400
Frag | 10 | -O-P [aromatic attach] | 0.5345 | 5.3450
Frag | 8 | >P- [phosphine type] |-0.5000 | -4.0000
Frag | 14 | -O-P [phosphine phosphorus attach] |-0.7000 | -9.8000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 20.2150
Applicant's summary and conclusion
- Conclusions:
- Using the EPISUITE 4.1 program and the KOWWIN v1.68 model, the log Kow was estimated to be 20.22 at 25 degrees C.
- Executive summary:
Using the EPISUITE 4.1 program and the KOWWIN v1.68 model, the log Kow was estimated to be 20.22 at 25 degrees C.
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