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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
It is not possible to measure the partition coefficient of this substance using standard methods. A calcuation method, using an accepted model, was used instead.

Data source

Reference
Reference Type:
other: Modelled Data
Title:
EPISUITE v4.1 Results for Phenyl Diisotridecyl Phosphite
Author:
U.S. EPA
Year:
2018
Bibliographic source:
U.S. EPA EPISUITE
Report date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Modelled data using acceptable model.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Diisotridecyl phenyl phosphite
EC Number:
267-466-7
EC Name:
Diisotridecyl phenyl phosphite
Cas Number:
67874-37-7
Molecular formula:
C32H59O3P
IUPAC Name:
diisotridecyl phenyl phosphite
Test material form:
liquid

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
13.36
Temp.:
25 °C
pH:
7
Remarks on result:
not measured/tested

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 13.36

SMILES : CC(CCCCCCCCCCOP(Oc1ccccc1)OCCCCCCCCCCC(C)C)C

CHEM : Diisotridecyl phenyl phosphite

MOL FOR: C32 H59 O3 P1

MOL WT : 522.80

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892

Frag | 20 | -CH2- [aliphatic carbon] | 0.4911 | 9.8220

Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228

Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640

Frag | 1 | -O-P [aromatic attach] | 0.5345 | 0.5345

Frag | 1 | >P- [phosphine type] |-0.5000 | -0.5000

Frag | 2 | -O-P [phosphine phosphorus attach] |-0.7000 | -1.4000

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 13.3615

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

SMILES : CC(CCCCCCCCCCOP(Oc1ccccc1)OCCCCCCCCCCC(C)C)C

CHEM : Diisotridecyl phenyl phosphite

MOL FOR: C32 H59 O3 P1

MOL WT : 522.80

------------------------ SUMMARY MPBVP v1.43 --------------------

Boiling Point: 530.25 deg C (Adapted Stein and Brown Method)

Melting Point: 253.98 deg C (Adapted Joback Method)

Melting Point: 195.95 deg C (Gold and Ogle Method)

Mean Melt Pt : 224.97 deg C (Joback; Gold,Ogle Methods)

Selected MP: 207.56 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 530.25 deg C (estimated))

(Using MP: 207.56 deg C (estimated))

VP: 2.54E-013 mm Hg (Antoine Method)

: 3.39E-011 Pa (Antoine Method)

VP: 5.42E-011 mm Hg (Modified Grain Method)

: 7.23E-009 Pa (Modified Grain Method)

VP: 1.56E-010 mm Hg (Mackay Method)

: 2.07E-008 Pa (Mackay Method)

Selected VP: 5.42E-011 mm Hg (Modified Grain Method)

: 7.23E-009 Pa (Modified Grain Method)

H3C

O

P

O

O

H3C

CH3

CH3

1

Applicant's summary and conclusion

Conclusions:
The log Kow was calculated to be 13.36 using the KOWWIN v. 1.68 model in EPISUITE 4.1.
Executive summary:

The log Kow was calculated to be 13.36 using the KOWWIN v. 1.68 model in EPISUITE 4.1.