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EC number: 231-246-9 | CAS number: 7460-74-4
Endpoint summary
Administrative data
Description of key information
Appearance / physical state / colour:
The physical appearance of Phenethyl valerate was observed as colorless liquid organic compound with fruity rose, herbaceous odor.
Melting point/ Freezing point:
Based on prediction done from modelling database CompTox Chemistry Dashboard, the freezing point of chemical Phenethyl valerate was estimated to be -6.64 °C.
Boiling point:
The boiling point of Phenethyl valerate was determined to be 268 °C.
Density:
The density of Phenethyl valerate was determined to be 0.98 g/cm3.
Particle size distribution (Granulometry):
In accordance with column 2 of Annex VII of the REAcH regulation this end point was considered for waiver since the chemical Phenethyl valerate is a liquid and is expected to be marketed or used in a non solid or granular form.
Vapour pressure:
The estimated vapour pressure of the substance Phenethyl valerate at 25 deg C was 0.398 Pa.
Partition coefficient:
Octanol water partition coefficient of the 2-phenylethyl pentanoate(CAS no. 7460-74-4) was estimated. The estimated log POW of the 2-phenylethyl pentanoate was 4.04. On the basis of estimated value, the 2-phenylethyl pentanoate can be considered as slightly hydrophillic in nature.
Water solubility:
The estimated water solubility of substance Phenethyl valerate at 25 deg C was 14.26 mg/l.
Surface tension:
Based on the prediction done by ACD labs, the surface tension for chemical Phenethyl valerate was predicted to be 35.2 ± 3.0 dyne/cm
Flash point:
The flash point of Phenethyl valerate was estimated as 111.8 ± 17.1 °C.
Autoflammability:
Phenethyl valerate did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that Phenethyl valerate is not auto-flammable.
Flammability:
Phenethyl valerate does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that Phenethyl valerate is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Phenethyl valerate was considered non-flammable for chemical safety assessment.
Explosiveness:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidising properties:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidizing properties and hence the classification procedure does not need to be applied.
Additional information
Appearance / physical state / colour:
Based on available data from handbook and publication, the physical appearance of Phenethyl valerate was observed as colorless liquid organic compound with fruity rose, herbaceous odor.
Melting point/ Freezing point:
Based on prediction done from CompTox Chemistry Dashboard which uses OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 and NICEATM models to predict the freezing point of chemical Phenethyl valerate.
The freezing point of chemical Phenethyl valerate was estimated to be -6.64 °C.
Boiling point:
Based on available data from handbooks, the boiling point of Phenethyl valerate was determined to be 268 °C.
Density:
Based on available data from handbooks and authoritative database, the density of Phenethyl valerate was determined to be 0.98 g/cm3.
Other supporting data from ACD/I-Lab 2.0, predicted the density for Phenethyl valerate as 0.990 ± 0.06 g/cm3, very much closer to the selected key value.
Another supporting data from publication, exhibited the density of Phenethyl valerate as in the range of 0.978-0.984 g/cm3, very much closer to the selected key value.
Particle size distribution (Granulometry):
In accordance with column 2 of Annex VII of the REAcH regulation this end point was considered for waiver since the chemical Phenethyl valerate is a liquid and is expected to be marketed or used in a non solid or granular form.
Vapour pressure:
Modified Grain method (Mean of Antoine and Modified Grain methods) was used to estimate the vapour pressure of the substance Phenethyl valerate using MPBPVP v1.43 of EPI SUITE.
The estimated vapour pressure of the substance Phenethyl valerate at 25 deg C was 0.398 Pa.
Other supporting study from ACD/I-Lab 2.0 and Scifinder, estimated vapour pressure for the substance Phenethyl valerate as 0.3293 Pa
at 25 deg C, closer to the selected key study.
Partition coefficient:
Octanol water partition coefficient of the 2-phenylethyl pentanoate(CAS no. 7460-74-4) was estimated. The estimated log POW of the 2-phenylethyl pentanoate was 4.04. On the basis of estimated value, the 2-phenylethyl pentanoate can be considered as slightly hydrophillic in nature.
Water solubility:
WSKOW v1.42 was used to estimate the water solubility of the substance Phenethyl valerate.
The estimated water solubility of the substance Phenethyl valerate at 25 deg C was estimated to be 14.26 mg/l.
Based on the estimated value, the substance Phenethyl valerate was considered to be slightly soluble in water.
Surface tension:
Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for chemical Phenethyl valerate was predicted to be 35.2 ± 3.0 dyne/cm
Flash point:
Based on available data from authoritative database Scifinder, the flash point of Phenethyl valerate was estimated as 111.8 ± 17.1 °C.
Thus accroding to estimated value the given chemical Phenethyl valerate was not classified as flammable.
Autoflammability:
Phenethyl valerate did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that Phenethyl valerate is not auto-flammable.
Flammability:
Phenethyl valerate does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that Phenethyl valerate is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Phenethyl valerate was considered non-flammable for chemical safety assessment.
Explosiveness:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidising properties:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidizing properties and hence the classification procedure does not need to be applied.
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