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EC number: 947-390-7 | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
cinnamyl cinnamate: O=C(OCC=Cc(cccc1)c1)C=Cc(cccc2)c2
boiling point = 370°C, melting point = 42°C (from Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) structurally related to aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15Rev1 (2008); EFSA Journal 2009; 7(11):1032; http://onlinelibrary.wiley.com/doi/10.2903/j.efsa.2009.1032/epdf)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for esters with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to demonstrate that low volatility is anticipated, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Temp.:
- 20 °C
- Vapour pressure:
- 0.002 Pa
- Conclusions:
- Very low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), < 0.01 Pa).
- Executive summary:
The vapour pressure of the constituent was modelled with the MBBPVP Vapour Pressure Estimation tool, which is part of the US EPA Episuite modelling tool box.
The ester was characterised with its SMILES code.
The predicted vapour pressure at 20 °C is very low, with 0.00205 Pa (2 mPa).
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
PHENYL PROPYL CINNAMATE: O=C(OCCCc(cccc1)c1)C=Cc(cccc2)c2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for esters with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to demonstrate that low volatility is anticipated, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Temp.:
- 20 °C
- Vapour pressure:
- 0 Pa
- Conclusions:
- Very low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), < 0.01 Pa).
- Executive summary:
The vapour pressure of the constituent was modelled with the MBBPVP Vapour Pressure Estimation tool, which is part of the US EPA Episuite modelling tool box.
The ester was characterised with its SMILES code.
The predicted vapour pressure at 20 °C is very low, with 0.000453 Pa (0.5 mPa).
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Cinnamic acid: O=C(O)C=Cc(cccc1)c1
boiling point = 300°C, melting point = 132°C (from Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) structurally related to aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15Rev1 (2008); EFSA Journal 2009; 7(11):1032; http://onlinelibrary.wiley.com/doi/10.2903/j.efsa.2009.1032/epdf)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for acids with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to demonstrate that low volatility is anticipated, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Temp.:
- 20 °C
- Vapour pressure:
- 0.011 Pa
- Conclusions:
- Low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), << 500 Pa; almost considered as very low volatility, based on the threshold of 0.01 Pa).
- Executive summary:
The vapour pressure of the constituent was modelled with the MBBPVP Vapour Pressure Estimation tool, which is part of the US EPA Episuite modelling tool box.
The acid was characterised with its SMILES code.
The predicted vapour pressure at 20 °C is very low, with 0.0113 Pa (11 mPa).
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
cinnamic alcohol: OCC=Cc(cccc1)c1
boiling point = 258°C, melting point = 30°C (from Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) structurally related to aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15Rev1 (2008); EFSA Journal 2009; 7(11):1032; http://onlinelibrary.wiley.com/doi/10.2903/j.efsa.2009.1032/epdf)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for alcohols with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to demonstrate that low volatility is anticipated, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Temp.:
- 20 °C
- Vapour pressure:
- 0.12 Pa
- Temp.:
- 25 °C
- Vapour pressure:
- 3.2 Pa
- Conclusions:
- Low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), < 500 Pa).
- Executive summary:
The vapour pressure of the constituent was modelled with the MBBPVP Vapour Pressure Estimation tool, which is part of the US EPA Episuite modelling tool box.
The alcohol was characterised with its SMILES code.
The extrapolated value of 3.2 Pa at 25°C is listed in the experimental database. The predicted vapour pressure at 20 °C is consistent and also low, with 0.12 Pa.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
benzyl cinnamate: O=C(OCc(cccc1)c1)C=Cc(cccc2)c2
boiling point = 350°C, melting point = 25°C (from Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) structurally related to aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15Rev1 (2008); EFSA Journal 2009; 7(11):1032; http://onlinelibrary.wiley.com/doi/10.2903/j.efsa.2009.1032/epdf)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for esters with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to demonstrate that low volatility is anticipated, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Temp.:
- 25 °C
- Vapour pressure:
- 0.001 Pa
- Conclusions:
- Very low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), < 0.01 Pa).
- Executive summary:
The vapour pressure of the constituent was modelled with the MBBPVP Vapour Pressure Estimation tool, which is part of the US EPA Episuite modelling tool box.
The ester was characterised with its SMILES code.
The vapour pressure is very low, with an extrapolated value of 1.33 mPa at 25°C, listed in the experimental database.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
phenyl propyl alcohol: OCCCc(cccc1)c1
boiling point = 235-236°C (from Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) structurally related to aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15Rev1 (2008); EFSA Journal 2009; 7(11):1032; http://onlinelibrary.wiley.com/doi/10.2903/j.efsa.2009.1032/epdf)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for alcohols with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to demonstrate that low volatility is anticipated, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Temp.:
- 20 °C
- Vapour pressure:
- 0.667 Pa
- Temp.:
- 25 °C
- Vapour pressure:
- 2.65 Pa
- Conclusions:
- Low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), << 500 Pa).
- Executive summary:
The vapour pressure of the constituent was modelled with the MBBPVP Vapour Pressure Estimation tool, which is part of the US EPA Episuite modelling tool box.
The alcohol was characterised with its SMILES code.
The vapour pressure is low, with an extrapolated value of 2.65 Pa at 25°C, listed in the experimental database.
Referenceopen allclose all
Vapor Pressure Estimations (20 deg C):
(Using BP: 370.00 deg C (user entered))
(Using MP: 42.00 deg C (user entered))
VP: 4.67E-006 mm Hg (Antoine Method)
: 0.000623 Pa (Antoine Method)
VP: 1.54E-005 mm Hg (Modified Grain Method)
: 0.00205 Pa (Modified Grain Method)
VP: 3.01E-005 mm Hg (Mackay Method)
: 0.00401 Pa (Mackay Method)
Selected VP: 1.54E-005 mm Hg (Modified Grain Method)
: 0.00205 Pa (Modified Grain Method)
Subcooled liquid VP: 2.47E-005 mm Hg (20 deg C, Mod-Grain method)
: 0.00329 Pa (20 deg C, Mod-Grain method)
Vapor Pressure Estimations (20 deg C):
(Using BP: 370.02 deg C (estimated))
(Using MP: 105.97 deg C (estimated))
VP: 1.03E-006 mm Hg (Antoine Method)
: 0.000137 Pa (Antoine Method)
VP: 3.4E-006 mm Hg (Modified Grain Method)
: 0.000453 Pa (Modified Grain Method)
VP: 6.81E-006 mm Hg (Mackay Method)
: 0.000908 Pa (Mackay Method)
Selected VP: 3.4E-006 mm Hg (Modified Grain Method)
: 0.000453 Pa (Modified Grain Method)
Subcooled liquid VP: 2.46E-005 mm Hg (20 deg C, Mod-Grain method)
: 0.00328 Pa (20 deg C, Mod-Grain method)
Experimental VP
(mm Hg): 2.06E-05 (extrapolated)
(Pa): 2.75E-003
Exp VP (deg C): 25
Exp VP ref : OHE,S (1976)
(mm Hg): 5.00E-05 (extrapolated)
(Pa): 6.67E-003
Exp VP (deg C): 25
Exp VP ref : PERRY,RH & GREEN,D (1984)
Vapor Pressure Estimations (20 deg C):
(Using BP: 300.00 deg C (user entered))
(Using MP: 132.00 deg C (user entered))
VP: 6.15E-005 mm Hg (Antoine Method)
: 0.0082 Pa (Antoine Method)
VP: 8.44E-005 mm Hg (Modified Grain Method)
: 0.0113 Pa (Modified Grain Method)
VP: 0.000168 mm Hg (Mackay Method)
: 0.0224 Pa (Mackay Method)
Selected VP: 8.44E-005 mm Hg (Modified Grain Method)
: 0.0113 Pa (Modified Grain Method)
Subcooled liquid VP: 0.000572 mm Hg (25 deg C, exp database VP )
: 0.0762 Pa (25 deg C, exp database VP )
Experimental VP
(mm Hg): 2.40E-02 (extrapolated)
(Pa ): 3.20E+000
Exp VP (deg C): 25
Exp VP ref : PERRY,RH & GREEN,D (1984)
Vapor Pressure Estimations (20 deg C):
(Using BP: 258.00 deg C (user entered))
(Using MP: 30.00 deg C (user entered))
VP: 0.000877 mm Hg (Antoine Method)
: 0.117 Pa (Antoine Method)
VP: 0.000903 mm Hg (Modified Grain Method)
: 0.12 Pa (Modified Grain Method)
VP: 0.0161 mm Hg (Mackay Method)
: 2.15 Pa (Mackay Method)
Selected VP: 0.000903 mm Hg (Modified Grain Method)
: 0.12 Pa (Modified Grain Method)
Subcooled liquid VP: 0.0269 mm Hg (25 deg C, exp database VP)
: 3.59 Pa (25 deg C, exp database VP)
Experimental VP
(mm Hg): 1.00E-05 (extrapolated)
(Pa ): 1.33E-003
Exp VP (deg C): 25
Exp VP ref : PERRY,RH & GREEN,D (1984)
Vapor Pressure Estimations (20 deg C):
(Using BP: 350.00 deg C (user entered))
(MP not used for liquids)
VP: 3.12E-005 mm Hg (Antoine Method)
: 0.00415 Pa (Antoine Method)
VP: 7.56E-005 mm Hg (Modified Grain Method)
: 0.0101 Pa (Modified Grain Method)
VP: 0.000151 mm Hg (Mackay Method)
: 0.0202 Pa (Mackay Method)
Selected VP: 7.56E-005 mm Hg (Modified Grain Method)
: 0.0101 Pa (Modified Grain Method)
Experimental VP
(mm Hg): 1.99E-02 (extrapolated)
(Pa ): 2.65E+000
Exp VP (deg C): 25
Exp VP ref : PERRY,RH & GREEN,D (1984)
Vapor Pressure Estimations (20 deg C):
(Using BP: 235.00 deg C (user entered))
(MP not used for liquids)
VP: 0.00524 mm Hg (Antoine Method)
: 0.698 Pa (Antoine Method)
VP: 0.00477 mm Hg (Modified Grain Method)
: 0.636 Pa (Modified Grain Method)
VP: 0.0653 mm Hg (Mackay Method)
: 8.71 Pa (Mackay Method)
Selected VP: 0.005 mm Hg (Mean of Antoine & Grain methods)
: 0.667 Pa (Mean of Antoine & Grain methods)
Description of key information
The registered UVCB substance is considered to have low volatility (<< 500 Pa), based on major constituents of the volatile fraction, having Vapour pressure in the range 0.0005 Pa to 2.65 Pa at 20-25°C (QSAR calculated values).
Key value for chemical safety assessment
Additional information
Considering the registered substance is an UVCB, experimental testing was not considered suitable, as it would reflect the most volatile component, and not the substance as a whole. Therefore, a constituent-based, Weigh-of-Evidence approach, was prefered.
Six major constituents were targeted, > 1% each and representing 87,8% of the volatile fraction in a typical composition. No published data was available, so predictions were calculated with EpiSuite model, and found very low or low (between 0.000453 Pa and 2.65 Pa at 20-25°C).
No single key value was derived for the UVCB substance, result expressed as a range was prefered, having more scientific sense.
As a qualitative assessement, based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), with the volatile fraction, representing ca 68% of the UVCB, the substance as a whole is regarded as having low volatility (<< 500 Pa).
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.
