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EC number: 204-555-1 | CAS number: 122-57-6
- 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:
- (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
EPIWIN v4.1
2. MODEL (incl. version number)
MPBPWIN v1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)C=Cc1ccccc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QPRF
5. APPLICABILITY DOMAIN
please refer to attached QMRF - Guideline:
- other: ECHA Guidance on QSARs R.6
- Principles of method if other than guideline:
- The vapour pressure was estimated using the MPBPWIN programme (v 1.43) owned by the U.S. Environmental Protection Agency. This program requires just the input of the chemical structure of the desired compound by SMILES notation. The calculation is done by three different methods: Antoine, Modified Grain and Mackay, whereby the Modified Grain method is preferentially utilized.
- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - GLP compliance:
- no
- Remarks:
- Not applicable.
- Type of method:
- other: QSAR prediction
- Specific details on test material used for the study:
- CC(=O)C=Cc1ccccc1
- Temp.:
- 25 °C
- Vapour pressure:
- 1.34 Pa
- Remarks on result:
- other: Modified Grain Method - most relevant
- Temp.:
- 25 °C
- Vapour pressure:
- 1.33 Pa
- Remarks on result:
- other: Antoine Method
- Temp.:
- 25 °C
- Vapour pressure:
- 2.33 Pa
- Remarks on result:
- other: Mackay Method
- Conclusions:
- The study report describes a scientifically accepted calculation method for determination of the vapour pressure using the US-EPA software MPBPWIN v1.43. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The vapour pressure of the test substance was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA. This program requires just the input of the chemical structure of the desired compound by SMILES notation.The calculation is done by three different methods: Antoine, Modified Grain and Mackay, whereby the Modified Grain method is preferentially utilized. By taking this method into account the substance has a vapour pressure of 1.34 Pa at 25 °C. The subcooled liquid vapour pressure is given as 2.43 Pa with the same conditions.
Reference
Experimental Database Structure Match:
Name : METHYL STYRYL KETONE
CAS Num : 000122-57-6
Exp MP (deg C): 41.5
Exp BP (deg C): 261
Exp VP (mm Hg): 1.24E-02 (extrapolated)
(Pa ): 1.65E+000
Exp VP (deg C): 25
Exp VP ref : PERRY,RH & GREEN,D (1984)
Experimental Database Structure Match:
Name : 4-Phenyl-but-3-en-2-one
CAS Num : 001896-62-4
Exp MP (deg C): 42
Exp BP (deg C): 262
Exp VP (mm Hg): ---
SMILES : CC(=O)C=Cc1ccccc1
CHEM :
MOL FOR: C10 H10 O1
MOL WT : 146.19
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 234.42 deg C (Adapted Stein and Brown Method)
Melting Point: 0.57 deg C (Adapted Joback Method)
Melting Point: 23.21 deg C (Gold and Ogle Method)
Mean Melt Pt : 11.89 deg C (Joback; Gold,Ogle Methods)
Selected MP: 11.89 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 262.00 deg C (exp database))
(Using MP: 42.00 deg C (exp database))
VP: 0.00997 mm Hg (Antoine Method)
: 1.33 Pa (Antoine Method)
VP: 0.01 mm Hg (Modified Grain Method)
: 1.34 Pa (Modified Grain Method)
VP: 0.0175 mm Hg (Mackay Method)
: 2.33 Pa (Mackay Method)
Selected VP: 0.01 mm Hg (Modified Grain Method)
: 1.34 Pa (Modified Grain Method)
Subcooled liquid VP: 0.0183 mm Hg (25 deg C, exp database VP )
: 2.43 Pa (25 deg C, exp database VP )
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 2 | =CH- | 27.95 | 55.90
Group | 1 | >C=O (nonring) | 71.53 | 71.53
Group | 5 | CH (aromatic) | 28.53 | 142.65
Group | 1 | -C (aromatic) | 30.76 | 30.76
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 521.00
RESULT- corr | BOILING POINT in deg Kelvin | 507.58
| BOILING POINT in deg C | 234.42
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 2 | =CH- | 8.73 | 17.46
Group | 1 | >C=O (nonring) | 61.20 | 61.20
Group | 5 | CH (aromatic) | 8.13 | 40.65
Group | 1 | -C (aromatic) | 37.02 | 37.02
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 273.73
| MELTING POINT in deg C | 0.57
-------------------------------------------------------
Description of key information
The vapour pressure of the test substance was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (Chemservice S.A., 2012). This program requires just the input of the chemical structure of the desired compound by SMILES notation.The calculation is done by three different methods: Antoine, Modified Grain and Mackay, whereby the Modified Grain method is preferentially utilized. By taking this method into account the substance has a vapour pressure of 1.34 Pa at 25 °C. The subcooled liquid vapour pressure is given as 2.43 Pa with the same conditions.
Key value for chemical safety assessment
- Vapour pressure:
- 1.34 Pa
- at the temperature of:
- 25 °C
Additional information
The key value was determined on a QSAR-based approach with the EPIWIN software MPBPWIN v1.43 by US-EPA (Chemservice S.A., 2012).
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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