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EC number: 214-189-4 | CAS number: 1112-39-6
- 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:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 10-Oct-2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Version / remarks:
- 1.5.2 Static method
- GLP compliance:
- no
- Other quality assurance:
- ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
- Type of method:
- static method
- Temp.:
- 20 °C
- Vapour pressure:
- 86.6 hPa
- Temp.:
- 40 °C
- Vapour pressure:
- 205 hPa
- Conclusions:
- Vapour pressure values of 86.6 hPa at 20 °C and 205 hPa at 40 °C was determined in a reliable study conducted according to an appropriate test protocol.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2018
- 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
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
Mpbpwin v. 1.44
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: Mpbpwin Model version 1.44
The model estimates vapour pressure by three different methods:
- the Antoine equation (Lyman WJ, Reehl WF and Rosenblatt DH. 1990. Handbook of Chemical Property Estimation Methods. Washington, DC: American Chemical Society);
- the Modified Grain Method (Lyman WJ. 1985. In: Environmental Exposure From Chemicals. Volume I. Neely WB and Blau GE (eds). Boca Raton, FL: CRC Press, Inc., Chapter 2);
- the Mackay Method (Lyman WJ. 1985. In: Environmental Exposure From Chemicals. Volume I. Neely WB and Blau GE (eds). Boca Raton, FL: CRC Press, Inc.).
MPBPWIN selects a “suggested” vapour pressure: the modified Grain for solids and the average of the Antoine and the modified Grain for liquids and gases.
A dataset of 3037 compounds with experimentally determined vapour pressure values has been used to evaluate the model (using the “suggested” values as outcome), giving a correlation coefficient of 0.914. The evaluation clearly shows that the model reliability decrease for vapour pressure below 0.0001 Pa.
The dataset contains 1642 compounds with available experimental Boiling points and Melting points. The correlation coefficient evaluated on this subset (0.949) indicates that VP estimates are more accurate when experimental BP and MP are available.
In the updated version from June 2017, more data for organosilicon compounds have been included. A subset of 149 organosilicon substances is present in the current version of Mpbpwin (v1.44). The correlation coefficient evaluated on this subset is 0.952, which is a significant improvement in estimation accuracy, compared to the correlation coefficient calculated on the same subset with the previous version of the model (r2 = 0.742, v. 1.43).
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Temp.:
- 25 °C
- Vapour pressure:
- 10 700 Pa
- Remarks on result:
- other: Mean of Antoine and Modified Grain Method
- Conclusions:
- A vapour pressure 10700 Pa at 25 °C was obtained for the substance using an appropriate calculation method. The result is considered to be reliable.
Referenceopen allclose all
Results
Raw data
Data point |
Time [min]* |
Temperature T [°C] |
Vapor pressure p [hPa] |
1 |
15 |
20 |
86.0 |
2 |
20 |
25 |
109.0 |
3 |
20 |
30 |
136.3 |
4 |
20 |
40 |
204.4 |
* Time for equilibration
Conversion of Raw Data
Data point |
T [K] |
1fT [1/K] |
log p [hPa] |
1 |
293.15 |
0.003411 |
1.93450 |
2 |
298.15 |
0.003354 |
2.03743 |
3 |
303.15 |
0.003299 |
2.13450 |
4 |
313.15 |
0.003193 |
2.31048 |
Results from Calculation
Estimated vapour pressure |
Temperature |
86.6 hPa |
20°C |
205 hPa |
40°C |
The estimated value is calculated using the formula of regression
Formula of regression: log p [hPa] = -1722.81 1/T [1/K] = 7.81418
QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables"
Description of key information
86.6 hPa at 20°C, 205 hPa at 40°C (OECD 104, vapour pressure curve, static method)
Key value for chemical safety assessment
- Vapour pressure:
- 86.6 hPa
- at the temperature of:
- 20 °C
Additional information
The key study is supported by a value of 74.0 hPa at 25°C determined using an appropriate calculation method (QSAR). The higher value determined for the measured result may due to residual amounts of (more volatile) solvent.
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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