Phenol, isopropylated

Oxidising properties

Administrative data

Endpoint:

oxidising properties

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

18 May 2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Recently conducted calculation undertaken by an ISO9001:2008 accredited facility, using the latest methods in accordance with the general fundamental principles of recognised guidelines and deemed scientifically acceptable based on the results

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2015

Report date:

2015

Materials and methods

Principles of method if other than guideline:

The oxidising properties of the substance have been assessed by review of the functional groups of the chemical structure and oxygen balance. The substance is considered to contain no functional groups and an oxygen balance that would sustain oxidising properties. It is therefore predicted that the substance does not possess oxidising properties and it is therefore considered not scientifically justified to conduct a full study. The oxygen balance is calculated from the empirical formula of a compound in percentage of oxygen required for complete conversion of carbon to carbon dioxide, hydrogen to water, and metal to metal oxide.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Phenol, isopropylated

EC Number:

291-826-2

EC Name:

Phenol, isopropylated

Cas Number:

90480-88-9

Molecular formula:

Not appropriate to the UVCB substance

IUPAC Name:

2,4-bis(propan-2-yl)phenol; 2-(propan-2-yl)phenol; 4-(propan-2-yl)phenol; phenol

Details on test material:

Name: Isopropylated phenol

Results and discussion

Any other information on results incl. tables

Group	Identity	Present?
R-C(O)-O-O-C(O)-R	Peroxides	No
NO3^-M^+, 02N-0-R	Nitrates (salts or esters)	No
NO2^-M^+,, ON-0-R	Nitrites (salts or esters)	No
	Organic nitro compounds	No
NO2-R	Nitroalkyl	No
NO2-Ar	Nitroaryl	No
F(NO2)2-C-	Fluorodinitro	No
MOn	Metal oxides	No
M^+MOn^-	Metal oxometallates	No
N-X	N-Halogen compounds	No
-C(O)-NX-C(O)-	N-Haloimides	No
.-NF2	Difluoroamino	No
(NO2)n-Ar-NF2	Difluoroaminopolynitroaryl	No
	Oxohalogen compounds:	No
RC(O)-OX	Acyl hypohalites	No
FO^-	Hypofluorites	No
F3CCI(OF)2etc	Bis(fluoroxy)perhaloalkanes	No
CIO4^-	Perchlorates	No
CIO3^-	Chlorates	No
CIO2^-	Chlorites	No
CIO^-	Hypochlorites	No

BRO4^-	Perbromates	No
BrO3^-	Bromates	No
BrO2^-	Bromites	No
BrO^-	Hypobromites	No
IO4^-	Periodates	No
IO3^-	Iodates	No
F2CIO2^+Z^-	Difluoroperchloryl salts	No
O2^+[MFn]^-or O2^+[EFn]^-	Dioxygenyl polyfluorosalts	No
	Interhalogen compounds:	No
M^+[XX'n]^-	Metal polyhalohalogenates	No

Based on structural groups, is the substance potentially oxidising?

NO

As the substance is a UVCB the structures of the smallest potential molecule and an example of a largest isomer have been considered for the oxygen balance assessment.

Oxygen Balance (OB) Calculator

OB% = -1600 x (2X + (Y/2) + M-Z) Mol.wt of substance

Substance Molecular Formula:

C15H24O

From Molecular Formula	No of atoms	Atomic weight	Total molecular mass
Carbon	15	12.011	180.165
Hydrogen	24	1.0079	24.1896
Oxygen	1	15.9994	15.9994
Nitrogen	0	14.0067	0
Sulphur	0	32.06	0
Fluorine	0	18.998403	0
Chlorine	0	35.453	0
Bromine	0	79.904	0
Iodine	0	126.9045	0
Phosphorus	0	30.97376	0
Metal Ion 1	0	0	0
Test Item Molecular Weight	220.354
Oxygen Balance (%) =	-297.70
Potentially Oxidising based on positive OB?	No

Substance Molecular Formula:

C6H6O

From Molecular Formula	No of atoms	Atomic weight	Total molecular mass
Carbon	6	12.011	72.066
Hydrogen	6	1.0079	6.0474
Oxygen	1	15.9994	15.9994
Nitrogen	0	14.0067	0
Sulphur	0	32.06	0
Fluorine	0	18.998403	0
Chlorine	0	35.453	0
Bromine	0	79.904	0
Iodine	0	126.9045	0
Phosphorus	0	30.97376	0
Metal Ion 1	0	0	0
Test Item Molecular Weight	94.1128
Oxygen Balance (%) =	-238.01
Potentially Oxidising based on positive OB?	No

Applicant's summary and conclusion

Interpretation of results:

other: no oxidising properties

Remarks:

Migrated information

Conclusions:

This substance is deemed not to be potentially oxidising, based on the chemical structure and oxygen balance

Executive summary:

Phenol, isopropylated has no structural alerts for oxidising potential, nor is the oxygen balance indicative of the test item being potentially oxidising.

The lack of structural alerts and the oxygen balance indicates that there is no concern for oxidising properties associated with this substance.