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EC number: 212-833-9 | CAS number: 872-93-5
- 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
- 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
- Remarks:
- Values for the mono-constituent substance were calculated using a validated QSAR. All constituents fall within the applicability domain of the QSAR.
- Justification for type of information:
- 1. The software used: see attached QMRF
2. The model(s) used: see attached QPRF
1. SOFTWARE
MPBPVPWIN v1.43 QSAR for vapour pressure in Pa at 25°C Dr. Robert
Boethling, U.S. Environmental Protection Agency, 1200 Pennsylvania Ave.,
N.W. (Mail Code 7406M) Washington, DC 20460, USA, Phone: # (202) 564-
8 5 3 3 , e - m a i l : b o e t h l i n g . b o b @ e p a . g o v
h t t p : / / w w w . e p a . g o v / o p p t i n t r / e x p o s u r e / p u b s / e p i s u i t e . h t m
2. MODEL (incl. version number)
Model or submodel name: MPBPVPWIN
Model version: Version 1.43
Reference to QMRF: QSAR for vapour pressure in Pa at 25ºC - Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Deviations:
- not applicable
- GLP compliance:
- no
- Type of method:
- other: Calculation by estimation / QSAR
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.885 Pa
- Remarks on result:
- other: Initial vapour pressure
- Conclusions:
- The vapour pressure of 3-methylsulfolane is 0.885 Pa at 25°C.
- Executive summary:
The vapour pressure of 3-methylsulfolane was estimated by calculation. The vapour pressure for the monoconstituent was estimated using the QSAR MPBPWIN v 1.43.
The vapour pressure of 3-methylsulfolane was found to be 0.885 Pa at 25 °C (QSAR).
Reference
Constituent | CAS | Estimated vapour pressure (Pa at 25°C) |
3 -methylsulfolane | 872-93-5 | 0.885 |
MPBPWIN v1.43 model details
Reference to the type of model used
This program (MPBPWIN) estimates the boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. MPBPWIN estimates vapour pressure (VP) using the estimated boiling point.
Description of the applicability domain
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the
Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.
Training Set Molecular Weights:
Minimum MW: 16.04
Maximum MW: 943.17
Average MW: 194.22
Description and results of any possible structural analogues of the substance to assess reliability of the prediction
Internal validation with a dataset containing 3037 substances resulted in a correlation coefficient (r2) of 0.914, a standard deviation of 1.057 and an average deviation of 0.644.
Predictivity assessment of the internal validation set:
Validation Set Estimation Error:
within <= 0.10 - 34.1%
within <= 0.20 - 45.6%
within <= 0.40 - 60.0%
within <= 0.50 - 64.9%
within <= 0.60 - 69.0%
within <= 0.80 - 75.0%
within <= 1.00 - 80.0%
Uncertainty of the prediction
All constituents for which estimations were made fall within the applicability domain of the model.
Mechanistic domain
This program (MPBPWIN) estimates the boiling point (at 760 mm Hg), melting point and vapour pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. MPBPWIN estimates vapor pressure (VP) by three separate methods:
(1) the Antoine method,
(2) the modified Grain method, and
(3) the Mackay method.
All three use the normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method (For more information see: Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7). MPBPWIN reports the VP estimate from all three methods. It then reports a "suggested" VP. For liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates. The Mackay method is not used in the suggested VP because its application is currently limited to its derivation classes.
Description of key information
The vapour pressure of 3-methylsulfolane was found to be 0.885 Pa at 25 °C (QSAR).
Key value for chemical safety assessment
- Vapour pressure:
- 0.885 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.
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