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Physical & Chemical properties

Oxidising properties

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Reference
Endpoint:
oxidising properties, other
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: expert judgement
Principles of method if other than guideline:
Descripton of methods
-The assessment of reactive groups in the molecule was performed according to the data and principles described comprehensively in the literature (Bretherick, 1990)
-Calculations of thermodynamic properties were estimated using Benson's method of group additivity. For this purpose, the computer programme CHETAH (7.3) was utilised (ASTM 2001: CHETAH, rev. 7.3, Chemical Thermodynamic and Energy Release Evaluation. ASTM Subcommittee E27.07 on Estimation Methods, ASTM DS51C, West Conshohocken, PA, USA).
To this, it must be noted that partially unsaturated TEA-Esterquat is a quaternary ammonium compound, which as an entity can not be subject to such thermodynamic calculations. Instead, the calculations were done separately for the 'components' dimethylsulfuric acid and the respective triethanolamine (mono-, di- and tri-) esters. Furthermore, the current version of the CHETAH model (vers. 7.3) does not provide thermodynamic data for the following structural group (O-(C, SO2)), which is why the estimation for dimethylsulfuric acid was based on an interpolation between two related structures (O-(O, SO2) and O-(C, O)).
GLP compliance:
no
Sample tested:
other: modelling
Parameter:
other: heat of decomposition
Remarks on result:
other: see "Any other information on results"

Structural aspects: Initially, it can be stated that partially unsaturated TEA-Esterquat does not contain any typically reactive structural groups that would indicate an exothermal reaction with combustible material. Partially unsaturated TEA-Esterquat is a mixture of mono-, di- and triesters with chain lengths of C16, C18 and C18 (unsaturated). In this context, it is explicity noted that the components of partially unsaturated TEA-Esterquat contain an identical subset of structural increments (Benson groups), which is why in this statement, no further differentiation is made between the different ester chains and the C18 -chain length is used as the chemical lead. The unsaturated chain is an exemption, with the Benson groups (CH2 -(C, =C) and =C-(2C)) which however can be considered not to be reactive structural groups.

Maximum heat of decomposition

Partially unsaturated TEA-Esterquat*: -411 cal/g (interploated value)

Dimethylsulfuric acid**: -786 cal/g (interploated value)

Monoester: -363 cal/g

Diester: -352 cal/g

Triester: -309 cal/g

*calculation performed for the product partially unsaturated TEA-Esterquat as a mixture of the key identified individual components

**calculation performed for each key identified individual components of the product partially unsaturated TEA-Esterquat

This is a measure of the energy to be released from the material itself, and has been shown to be highly correlated with the tendency of a material to deflagrate or detonate. A high rating is assigned by CHETAH if the calculated maximum enthalpy of decomposition is more exothermic than 700 cal/g (2929 J/g).

Difference between heat of combustion and heat of decomposition

Partially unsaturated TEA-Esterquat*: -7181 cal/g (interploated value)

Dimethylsulfuric acid**: -1681 cal/g (interploated value)

Monoester: -7841 cal/g

Diester: -8406 cal/g

Triester: -8654 cal/g

The heat of combustion for partially unsaturated TEA-Esterquat was calculated as -7592 cal/g (interploated value). Since the heat of decomposition is much lower, this can be seen as an indication of a low tendency to be plosive.

Oxygen Balance

Partially unsaturated TEA-Esterquat*: -243%

Dimethylsulfuric acid**: -63%

Monoester: -264%

Diester: -283%

Triester: -291%

A compound with exactly the amount of oxygen required for total combustion has an oxygen balance of 100%. Thus a compound with a negative oxygen balance is oxygen deficient. Experience has shown that this value is primarily of relevance for compounds consisting of C, H, N, and O.

Interpretation of results:
GHS criteria not met
Conclusions:
Structural aspects and estimated thermodynamic properties indicate that partially unsaturated TEA-Esterquat must not be considered to have oxidising properties.
Executive summary:

Partially unsaturated TEA-Esterquat does not contain any structural groups known to be correlated with a tendency to react exothermally with combustible material. In addition, the thermodynamic calculations and the negative oxygen balance for partially unsaturated TEA-Esterquat indicate that the substance may rather be assessed as combustible than to have oxidising properties. In conclusion, structural aspects and estimated thermodynamic properties indicate that partially unsaturated TEA-Esterquat must not be considered to have oxidising properties.

Description of key information

not oxidising

Key value for chemical safety assessment

Oxidising properties:
no

Additional information

In accordance with column 2 of REACH Annex VII, testing for oxidising properties does not need to be conducted, as the substances does not contain any structural groups known to be correlated with a tendency to react exothermally with combustible material. In addition, the thermodynamic calculations and the negative oxygen balance for the substance indicate that the substance may rather be assessed as combustible than to have oxidising properties. In conclusion, the substance is not considered to have oxidising properties.

Justification for classification or non-classification