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Diss Factsheets
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EC number: 258-814-9 | CAS number: 53824-77-4
- 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
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 EpiSuite version 4.1
2. MODEL (incl. version number) MPBPWIN Version 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: CCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC
Although the substance is a multiconstituent substance, the two enantiomers of the material are represented by the same SMILES notation. As the models are based on the fragments (organic functional groups) and the molecular weight, which is the same for both enantiomers.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The modified Grain method, Lyman WJ (1985) Environmental Exposure from Chemicals. Volume 1; Chapter 2, is applicable liquids, solids and gases. It is considered to be the best all round method currently available in the model:
The modified grain method equations are:
ln P(l) = KFln(RTb)/ΔZb[1- (((3-2Tp)^m)/Tp) – (2m(3 -2Tp)^m-1]lnTp]
Where: P(l) = Liquid vapour pressure (atm.)
KF = Structural factor
R = Gas constant (82.057 cm³ atm./mol K)
ΔZ = Compressibility factor (= 0.97)
Tb = normal boiling point (K)
T= Temperature (K)
Tp = T/Tb
m = 0.4133-0.2575Tp
The KF structure factors are available in Lyman W et al (1990) Handbook of Chemical Property Estimation Methods (Chapter 14). The variation of this parameter is related to the chemical class and is small (0.99-1.2), therefore large errors in its selection are unlikely.
Currently there is no universally accepted definition of model domain. However, the test material was within the molecular weight range of the model.
The estimation was based on a boiling point estimation of 397.81 °C as a definitive
5. APPLICABILITY DOMAIN
The model has no domain, however the test material is within the molecular weight range of the training set.
6. ADEQUACY OF THE RESULT
The test material is non-hazardous, no further risk assessment is required.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The vapour pressure was determined using the modified grain method via the MPBPWIN Version 1.43 model (EPIWEB Version 4.1) produced by the U.S. Environmental Protection Agency (EPA) included in the OECD QSAR Toolbox Version 4.1.
- GLP compliance:
- no
Test material
- Reference substance name:
- Propylene didecanoate
- EC Number:
- 258-814-9
- EC Name:
- Propylene didecanoate
- Cas Number:
- 53824-77-4
- Molecular formula:
- C23H44O4
- IUPAC Name:
- 1-(decanoyloxy)propan-2-yl decanoate
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILES: CCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC
Although the substance is a multiconstituent substance, the two enantiomers of the material are represented by the same SMILES notation. As the models are based on the fragments (organic functional groups) and the molecular weight, which is the same for both enantiomers.
Results and discussion
Vapour pressure
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
Applicant's summary and conclusion
- Conclusions:
- The vapour pressure of the material was estimated to be 8.02E-06 mmHg
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.
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