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Diss Factsheets
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EC number: 931-203-0 | CAS number: 1335202-88-4
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_physical-and-chemical-properties.png)
Oxidising properties
Administrative data
Link to relevant study record(s)
- 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"
- 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.
Reference
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.
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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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