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Physical & Chemical properties

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Description of key information

Appearance:
On the basis of physical observation,the chemical 2-phenylethyl benzoate was observed to be an organic colourless liquid in appearance.

Freezing point:
The Freezing point determination of 2-Phenethyl benzoate (CAS No.94-47-3) was done using crushed ice and salt. (type of bath). No freezing was observed up to -8.57 °C. Hence, the freezing point was inferred to be less than -8.57 °C at 971.2 hPa.

Boiling point:
The boiling point determination of 2-Phenethyl benzoate (CAS No. 94-47-3) was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted and the test item does not string of bubbles upto 300, inferring boiling point to be greater than 300 °C at 964.7 hPa.

Density:
The density of substance 2-Phenethyl benzoate (CAS No. 94-47-3)was determined following OECD Guideline 109 and according to the IS 4730 : 1994 (Reaffirmed 2010) – Method for Determination of Density of Liquids (First Revision) using glass pyknometer .The mean density of test item was determined to be 1.1058 g/cm³ at 20°C and 965.3 hPa.

Particle size distribution:
The study does not need to be conducted because the substance is 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 substance2-phenylethyl benzoate using MPBPVP v1.43 of EPI SUITE. The estimated vapour pressure of the substance 2-phenylethyl benzoate at 25 deg C was 0.0147 Pa.

Partition Coefficient:

Based on the key study from study report, the partition Coefficient n-octanol/water of Phenethyl benzoate(CAS No.94-47-3) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared . The reference substances were Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene having Pow value ranging from 2.1 to 4.6. The Log Pow value was determined to be 3.8180 ± 0.000 at 25°C. This value indicates that the substancde is hydrophobic in nature which is also supported by its water solubility.

Water Solubility:
The water solubility determination of test item Phenethyl benzoate (CAS No. 94-47-3) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of (Phenethyl benzoate of 94-47-3) in water was found to be 21.6523 mg/L at 30°C.

Surface tension:
Based on the prediction done using  ACD labs, surface tension of chemical 2-phenylethyl benzoate was predicted to be 43.0 ± 3.0 dyne/cm.

Flash point:
The flash point determination of Phenethyl benzoate (CAS No. 94-47-3)was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determined to be 109°C at 966.3hPa.

Auto flammability:
2-phenylethyl benzoate did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that 2-phenylethyl benzoate is not auto-flammable.

Flammabilty:
2-phenylethyl benzoate 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  2-phenylethyl benzoate is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 2-phenylethyl benzoate 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 the organic substance contains oxygen or halogen atoms which are chemically bonded only to carbon or hydrogen and hence, the classification procedure does not need to be applied.

pH:
The pH determination of test item Phenethyl benzoate (CAS No. 94-47-3 ) was done as per the test guideline OECD 122. The mean pH of the test emulsion was determined with the help of digital pH meter. The mean pH was determined to be 4.70 at 31 °C.

Viscosity:
The viscosity determination of chemical  Phenethyl benzoate (CAS No. 94-47-3 )was done as per the test guideline OECD 114 using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of Test item at 20°C and 40°C is 27.7381 mm²/sec and 23.8602 mm²/s, respectively. Dynamic viscosity (calculated) of Test item at 20°C and 40°C is 30.6727 mPa.S and 26.3846 mPa.S, respectively.

Additional information

Appearance:
On the basis of physical observation, the chemical 2-phenylethyl benzoate was observed to be an organic colourless liquid in appearance.

Other supporting studies from various review article and handbook, the chemical 2-phenylethyl benzoate was observed to be Colourless to yellow, oily liquid in appearance having sweet rose, honey like odour.

Freezing point:
The Freezing point determination of 2-Phenethyl benzoate (CAS No.94-47-3) was done using crushed ice and salt (type of bath). No freezing was observed up to -8.57 °C. Hence, the freezing point was inferred to be less than -8.57 °C at 971.2 hPa.

Boiling point:
The boiling point determination of 2-Phenethyl benzoate (CAS No. 94-47-3) was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted and the test item does not string of bubbles upto 300, inferring boiling point to be greater than 300 °C at 964.7 hPa.

Other supporting studies from various reliable sources such as review article and authoritative database ,the boiling point of chemical  2-phenylethyl benzoate was determined to be in the range of 111 degree C at 189 degree C at 8 mm Hg to 21 mm Hg

As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of boiling point temperature as >300 degree C thus considered as key study for the chemical safety assessment.

Density:
The density of substance 2-Phenethyl benzoate (CAS No. 94-47-3)was determined following OECD Guideline 109 and according to the IS 4730 : 1994 (Reaffirmed 2010) – Method for Determination of Density of Liquids (First Revision) using glass pyknometer .The mean density of test item was determined to be 1.1058 g/cm³ at 20°C and 965.3 hPa.

Other supporting study from reliable handbook also indicates that the density of chemical  2-phenylethyl benzoate to be in the range of 1.092 g/cm3 to 1.096 g/cm3 at 25 degree C.

As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of density as 1.1058 g/cm3 at 20 degree C thus considered as key study for the chemical safety assessment.

Particle size distribution:
The study does not need to be conducted because the substance is 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 substance2-phenylethyl benzoateusing MPBPVP v1.43 of EPI SUITE.The estimated vapour pressure of the substance2-phenylethyl benzoate at 25deg C was 0.0147 Pa



Partition Coefficient:

Based on the key study from study report, the partition Coefficient n-octanol/water of Phenethyl benzoate(CAS No.94-47-3) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared . The reference substances were Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene having Pow value ranging from 2.1 to 4.6. The Log Pow value was determined to be 3.8180 ± 0.000 at 25°C. This value indicates that the substancde is hydrophobic in nature which is also supported by its water solubility.

In a supporting study from authoritatibe & modelling database and secondary source, the octanol water Partition coefficient of test chemical Phenethyl benzoate ( CAS no. 94-47-3) was determined to be 4.01. Based on this value, test chemical is considered to be hydrophobic in nature.

Thus, based on the available information, the logKow value of the test chemical was determined to be ranges from 3.818 to 4.01. On the basis of this value, test chemical can be considered to be hydrophobic in nature.

 

Water Solubility:
The water solubility determination of test item Phenethyl benzoate (CAS No. 94-47-3) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of (Phenethyl benzoate of 94-47-3) in water was found to be 21.6523 mg/L at 30°C.

Estimated data from different modeling databases indicates the water solubility of substance 2-phenylethyl benzoate at 25 deg C was 12 mg/l.

Based on the experimental and estimated value, the test substance was considered to be slightly soluble in water.

Other supporting study from various reliable handbooks indicates that the chemical 2-phenylethyl benzoate was observed to be insoluble in water.

Surface tension:
Based on the prediction done using ACD labs, surface tension of chemical 2-phenylethyl benzoate was predicted to be 43.0 ± 3.0 dyne/cm.

Flash point:
The flash point determination of Phenethyl benzoate (CAS No. 94-47-3)was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determined to be 109°C at 966.3hPa.

Other supporting study from reliable handbook, the flash point of chemical 2-phenylethyl benzoate was determined to be >100 degree C.

As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of flash point temperature as 109 degree C thus considered as key study for the chemical safety assessment.

Auto flammability:
2-phenylethyl benzoate did not catch fire on being exposed to air at room temperature of 27°Cpressure of 966 hPa. This indicates that   2-phenylethyl benzoate is not auto-flammable.

Flammabilty:
2-phenylethyl benzoate 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 2-phenylethyl benzoate is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 2-phenylethyl benzoate 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 the organic substance contains oxygen or halogen atoms which are chemically bonded only to carbon or hydrogen and hence, the classification procedure does not need to be applied.

pH:
The pH determination of test item Phenethyl benzoate (CAS No. 94-47-3 ) was done as per the test guideline OECD 122. The mean pH of the test emulsion was determined with the help of digital pH meter. The mean pH was determined to be 4.70 at 31 °C.

Viscosity:
The viscosity determination of chemical  Phenethyl benzoate (CAS No. 94-47-3 )was done as per the test guideline OECD 114 using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of Test item at 20°C and 40°C is 27.7381 mm²/sec and 23.8602 mm²/s, respectively. Dynamic viscosity (calculated) of Test item at 20°C and 40°C is 30.6727 mPa.S and 26.3846 mPa.S, respectively.