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EC number: 207-940-2 | CAS number: 502-49-8
- 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
- Study period:
- 2019
- 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 v4.11
2. MODEL (incl. version number)
MPBPWIN v.1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles : O=C(CCCCCC1)C1
CAS Num : 000502-49-8
Name : Cyclooctanone
MOL WT : 126.20
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The program predicts the vapour pressure of organic compounds based on the structure of the test substance. The program estimates also the boiling point and melting point. The vapor pressure model uses three methods, the Antoine method, the Grain method and the Mackay method described by Lyman (1990) and Neely and Blau (1985). The estimation is based on the boiling point and melting point. A precise description of the estimation domain is not available, however the molecular weight range of the training set (MW range of 16 to 943) and the precence of the functional groups should be considered.
5. APPLICABILITY DOMAIN
The molecular weight of the test substance is considered to be in the range of the traning set compounds. Similar structures of the test substance are present in the training set. Experimental values of the melting and boiling point are availlable for the substance from the experimental database and have used to estimate the vapour pressure of the substance.
6. ADEQUACY OF THE RESULT
The program MPMPWIN is commonly used to estimate the vapour pressure and is recommended in the practical guide "How to use and report (Q)SARs" (2016) for the endpoint vapour pressure. The test substance is in the molecular weight range of the training set. Additionally experimental value are available in the database of the program and have been used for estimation of the vapour pressure. Therefore the estimation is expected to be reliable.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guidelineopen allclose all
- Guideline:
- other: EPI suite calculation (Q)SAR
- Deviations:
- no
- Remarks:
- see principles of method
- Guideline:
- other: REACh guidance document on QSAR chapter R.6
- Principles of method if other than guideline:
- QSAR estimation using EPISUITE v4.11 software and the MPBPWIN v1.43 model. Identifier used for input for the estimation is the CAS Number.
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation
Test material
- Reference substance name:
- Cyclooctanone
- EC Number:
- 207-940-2
- EC Name:
- Cyclooctanone
- Cas Number:
- 502-49-8
- Molecular formula:
- C8H14O
- IUPAC Name:
- cyclooctanone
Constituent 1
Results and discussion
Vapour pressureopen allclose all
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 54 Pa
- Remarks on result:
- other: experimental VP from database (extrapolated)
- Test no.:
- #2
- Temp.:
- 25 °C
- Vapour pressure:
- 83.2 Pa
- Remarks on result:
- other: QSAR estimation
- Remarks:
- (Modified Antoine Method)
- Key result
- Test no.:
- #3
- Temp.:
- 25 °C
- Vapour pressure:
- 70.5 Pa
- Remarks on result:
- other: QSAR estimation
- Remarks:
- (Modified Grain Method)
- Test no.:
- #4
- Temp.:
- 25 °C
- Vapour pressure:
- 78.7 Pa
- Remarks on result:
- other: QSAR estimation
- Remarks:
- (Mackay Method)
- Test no.:
- #5
- Temp.:
- 25 °C
- Vapour pressure:
- 59.6 Pa
- Remarks on result:
- other: QSAR estimation
- Remarks:
- Subcooled liquid VP (exp database VP)
Applicant's summary and conclusion
- Conclusions:
- The vpaour pressure has been estimated by QSAR program (MPBPVP v.1.43) to be 70.5 Pa at 25°C using the modified Grain Method. An experimental value of 54.4 Pa is also available from the experimental database.
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