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EC number: 214-294-5 | CAS number: 1120-02-1
- 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
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- November 16, 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE: EPISUITE 4.1
2. MODEL : MPBPVP 1.43
3. SMILES USED AS INPUT FOR THE MODEL: [Br-].C[N+](C)(C)CCCCCCCCCCCCCCCCCC - Principles of method if other than guideline:
- QSAR method
Smile notation: [Br-].C[N+](C)(C)CCCCCCCCCCCCCCCCCC
MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987). The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point (Tb) of a compound by adding group increment values according to the relationship:
Tb = 198.2 + Σ( ni * gi )
where gi is a group increment value and ni is the number of times the group occurs in the compound. The resulting Tb (deg K) is then corrected by one of the following equations:
Tb (corr) = Tb - 94.84 + 0.5577 Tb - 0.0007705 (Tb)2 [Tb <= 700 K]
Tb (corr) = Tb + 282.7 - 0.5209 Tb [Tb > 700 K]
The Stein and Brown (1994) method was developed using a training dataset of boiling points for 4426 diverse organic compounds collected from the Aldrich Handbook (Aldrich, 1990).
MPBPWIN incorporates additional extensions to Stein and Brown Method such as (1) new group contributions missing from Brown and Stein (e.g. thiophosphorus [P=S], quaternary ammonium) and (2) correction factors for specific types of compounds (e.g. amino acids, various aromatic nitrogen rings, and phosphates).
Estimation Accuracy
The Stein and Brown method was derived from a training set of 4426 diverse organic compounds with following reported statistical accuracy (Stein and Brown, 1994):
Average absolute error = 15.5 deg Kelvin
Standard deviation = 24.6 deg Kelvin
Average error = 3.2%
It was then validated on a dataset of 6584 compounds collected from HODOC (1990) (compounds not used in the training set) with the following statistical accuracy (Stein and Brown, 1994):
Average absolute error = 20.4 deg Kelvin
Standard deviation = 38.1 deg Kelvin
Average error = 4.3%
The training and validation sets were not available. However, a test set of 5890 compounds with available normal boiling points was collected from the PHYSPROP Database that is included with the EPI Suite. Various compounds having boiling points were excluded (most inorganic compounds, compounds using reduced pressures). - GLP compliance:
- no
- Boiling pt.:
- ca. 543.31 °C
- Remarks on result:
- other: QSAR method
- Remarks:
- estimated value
- Conclusions:
- The estimated boiling point, calculated using EpiSuite (MPBPWIN program), is 543.31 °C.
- Executive summary:
Method
The boiling point as been estimated using the MPBPWIN program of EpiSuite.
Conclusion
The estimated boiling point is 543.31 °C.
- Endpoint:
- boiling point
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- December 09, 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Qualifier:
- according to guideline
- Guideline:
- other: ASTM E 794-95
- GLP compliance:
- no
- Type of method:
- differential scanning calorimetry
- Boiling pt.:
- > 400 °C
- Remarks on result:
- other: no boiling point observed in the test window (0 - 400 °C)
- Conclusions:
- Till a temperature of 400 °C the test substance doesn't boil.
- Executive summary:
Method
The test item boiling point was evaluated using the Differential Scanning Calorimetry (DSC) according to the ASTM E 794 -95.
Conclusion
Till a temperature of 400 °C the test substance doesn't boil.
Referenceopen allclose all
Description of key information
Boiling point (experimental) > 400 °C
Estimated boiling point (EPISUITE) = 543.31 °C
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 543.31 °C
Additional information
In the temperature window (0 -400 °C) used in DSC method, described in the ASTM E 794 -95 guideline, the test substance doesn't boil. In conclusion the boiling temperature is > 400 °C. To support this result the boiling point was estimated using the MPBPWIN program of EpiSuite, and the value obtained is 543.31 °C.
The adequacy of the method of estimation has been reinforced by the comparison between the experimental melting point , whose value is 267.82 °C, and the estimated melting point , calculated bt the EpiSuite program 4.1(MPBPWIN), with a value of 232.83 °C.
The two temperature are comparable so it is supposed that the QSAR method used is adequate.
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