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Diss Factsheets
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EC number: 220-482-8 | CAS number: 2781-11-5
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Individual model MPBPWIN included in the Estimation Programs Interface (EPI) Suite.
2. MODEL (incl. version number)
MPBPVP (v1.44) contained in EPI Suite (v4.11)
Melting Point (MP), Boiling Point (BP), Vapor Pressure (VP)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The SMILES notation for the substance was used in the model O=P(OCC)(OCC)CN(CCO)CCO as well as the experimental decomposition point of 150 °C (Kremer, 2018) for the substance. Based on the same study (Kremer, 2018) melting point temperature was set to -90 °C as melting point is not required for liquids.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Explanation of how the model fulfils the OECD principles for (Q)SAR model validation included within the attached QPRF document.
5. APPLICABILITY DOMAIN
Assessment of whether the substance is within the applicability domain is documented within the attached QPRF document.
6. ADEQUACY OF THE RESULT
Explanation of how the prediction fits the purpose of classification and labelling and/or risk assessment is documented within the attached QPRF document. - Guideline:
- other: REACH guidance on QSARs R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version: The Estimation Program Interface (EPI) Suite v4.11. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in November 2012.
- Model(s) used: MPBPWIN (v1.44) for estimating the vapour pressure of organic compounds.
- Model description: see field 'Attached justification'.
- Justification of QSAR prediction: see field 'Attached justification'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- - SMILES: O=P(OCC)(OCC)CN(CCO)CCO
- Experimental decomposition point: 150 °C (Kremer, 2018)
- Melting point: -90 °C (Kremer, 2018) - Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 141 Pa
- Remarks on result:
- other: Key vapour pressure value selected by the model is the mean value of Antione and Modified Grain Methods.
- Conclusions:
- Key vapour pressure value selected by the model is the mean value of Antoine and Modified Grain Methods: 141 Pa (25 °C).
- Executive summary:
The predicted value in accordance with the mean of Antoine and modified Grain methods is considered suitable for regulatory purpose.
The assessment indicates that the prediction is suitable for the regulatory conclusion to fulfil the REACH data requirement for the vapour pressure endpoint.
Key vapour pressure value determined by the model is 141 Pa (25 °C).
Reference
Estimated vapour pressure of the substance with experimental data included in the model are:
- Antoine Method: VP = 156 Pa (1.17 mm Hg)
- Modified Grain Method: VP = 126 Pa (0.942 mm Hg).
- Mackay Method: VP = 711 Pa (5.33 mm Hg)
The VP selected by the model is the mean value of Antoine and Modified Grain Methods: 141 Pa (25°C).
See attached QPRF for further details.
Description of key information
The predicted value in accordance with the mean of Antoine and modified Grain methods is considered suitable for regulatory purpose.
The assessment indicates that the prediction is suitable for the regulatory conclusion to fulfil the REACH data requirement for the vapour pressure endpoint.
Key vapour pressure value determined by the model is 141 Pa (25 °C).
Key value for chemical safety assessment
- Vapour pressure:
- 141 Pa
- at the temperature of:
- 25 °C
Additional information
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.