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EC number: 204-559-3 | CAS number: 122-63-4
Endpoint summary
Administrative data
Description of key information
Appearance/physical state/colour
On the basis of physical observation and using the sense of smell, benzyl propionate was observed to be a colourless liquid.
Melting point/freezing point
The freezing point of benzyl propionate by the Adapted Joback method was estimated to be 10.60 °C.
Boiling point
The boiling point of benzyl propionate (CAS No. 122-63-4) is 220 °C at 975.9 hPa.
Density
The density of benzyl propionate (CAS no. 122-63-4) is 1.02 g/cm3 at 20 °C and 962.1 hPa.
Particle size distribution (Granulometry)
Particle size distribution is a property that is relevant only to solids. Since benzyl propionate is a liquid this testing was not scientifically possible and hence this end point was considered for waiver
Vapour pressure
The vapour pressure of benzyl propionate was estimated as 17.465 Pa at 25°C.
Partition coefficient
The partition Coefficient n-octanol/water of chemical Benzyl Propionate (CAS No. 122 -63 -4) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals (Sustainability Support Service (Europe) AB, Report no. UERL/Pow-014/122-63-4/2015, 2015). A test item solution was prepared by accurately weighing 50 mg of test item and diluted with mobile phase up to 100 ml. Thus, the test solution concentration was 500 mg/l. The pH of test substance was 6.81.The reference substances were chosen according to structural similarity with the test substance. The reference substances were Benzyl Alcohol, Phenol, Methyl benzoate, Ethyl benzene, Benzyl benzoate, n Butylbenzene having Pow value ranging from 1.1 to 4.6.The Log Pow value was determined to be 2.803± 0.004 at 25°C.On the basis of this value, the test substance Benzyl Propionate can be considered to be hydrophilic in nature.
Water solubility
The water solubility value for the substance benzyl propionate was determine to be 100 mg/L at 25 0C.
Solubility in organic solvents / fat solubility
The solubility determination of test substance benzyl propionate (CAS No. 122-63-4 ) in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in toluene and DMF was found to be greater than 1000 g/l whereas the solubility value in acetone, acetonitrile and ethanol was found to be in the range of 200 – 1000g/l and 100-200 g/l in methanol, respectively at 20 °C. Hence, the substance was determine to be highly soluble in all the organic solvents tested.
Surface tension
The Surface Tension of benzyl propionate was reported to be in the range of 32.4 - 36 mN/m at the temperature range of 15 - 45°C
Flash point
The flash point of benzyl propionate (CAS No.122-63-4 ) is 90°C at 978.2 hPa.
Auto flammability
Benzyl propionatedid not catch fire on being exposed to air at room temperature of 26°C and atmospheric pressure of 966 hPa. This indicates thatBenzyl propionateis not auto-flammable.
Flammability
From the experimental value of flammability, benzyl propionate ignited when the flame of bunsen burner having temperature as high as 950°C was brought in contact with it. Thus it can be concluded that benzyl propionate is flammable only at high temperature of about 950°C. However, since such high temperatures are not found under normal circumstances of transportation and use, benzyl propionate was considered non-flammable for chemical safety assessment.
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Explosiveness
According to theoretical considerations based on chemical structure, benzyl propionate does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in benzyl propionate. Thus, as per column 2 of Annex VII this end point was considered for waiver.
Oxidising properties
Benzyl propionate was found to have mild oxidising property since 121.5 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of Benzyl propionate. This oxidation potential was not considered strong enough for for classifying the chemical as an oxidising liquid.Thus, the chemical is considered as non-oxidising for the purpose of chemical safety report and classification.
Stability in organic solvents and identity of relevant degradation products
Benzyl propionate was found to be stable in organic solvent dichloromethane and no degradation products were formed after 24 hours as evident from the GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.
pH
pH of 1% w/v aqueous solution of the test substance Benzyl propionate (CAS No. 122-63-4) is 4.29 at 24°C.
Dissociation constant
The experimentally determined dissociation constant values (pKa) for Benzyl propionate were found to be 0.0000000011, 0.0000000015, 0.0000000012 (0.11 x 10-8, 0.15 x 10-8, 0.12 x 10-8) at 26ºC. The average pKa value is 1.27 x 10-9 at 26°C suggesting that the test substance has dissociation properties.
Viscosity
The dynamic viscosity of benzyl propionate by the viscometer method was determined to be 19.6 m Pa s at 26°C
Additional information
Appearance/physical state/colour
On the basis of physical observation and using the sense of smell, benzyl propionate was observed to be a colourless liquid.
From other reliable sources it is concluded thatbenzyl propionate was colourless organic liquid, with unpleasant odour at 26°C and 966 hPa having sweet fruity odor.
Melting point/freezing point
The freezing point of benzyl propionate by the Adapted Joback method was estimated to be 10.60 °C.
Boiling point
The boiling point determination of test substance benzyl propionate (CAS No. 122-63-4) was done as per the test guideline OECD 103. The method followed was according toSiwoloboff. The boiling point was determine to be 220 °C at 975.9 hPa.
From other reliable sources it is conclude that The boiling point of benzyl propionate was determine in the range between 222 to 229.5°C.
Density
The density of test substance Benzyl Propionate (CAS No. 122-63-4 ) was determined following OECD guideline OECD 109 according to pycnometer method. The density of the test substance was determine to be 1.02gm/cm3at 20 °C and 962.1 hPa.
From other relaible sources it is concluded that density of benzyl propionate by the mass by volume method was 0.990 g/cm3 at 26°C.
Particle size distribution (Granulometry)
Particle size distribution is a property that is relevant only to solids. Since benzyl propionate is a liquid this testing was not scientifically possible and hence this end point was considered for waiver.
Vapour pressure
The vapour pressure of benzyl propionate was estimated as 17.465 Pa at 25°C.
Partition coefficient
The partition Coefficient n-octanol/water of chemical Benzyl Propionate (CAS No. 122 -63 -4) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals (Sustainability Support Service (Europe) AB, Report no. UERL/Pow-014/122-63-4/2015, 2015). A test item solution was prepared by accurately weighing 50 mg of test item and diluted with mobile phase up to 100 ml. Thus, the test solution concentration was 500 mg/l. The pH of test substance was 6.81.The reference substances were chosen according to structural similarity with the test substance. The reference substances were Benzyl Alcohol, Phenol, Methyl benzoate, Ethyl benzene, Benzyl benzoate, n Butylbenzene having Pow value ranging from 1.1 to 4.6.The Log Pow value was determined to be 2.803± 0.004 at 25°C.On the basis of this value, the test substance Benzyl Propionate can be considered to be hydrophilic in nature.
Water solubility
The water solubility determination of test substanceBenzyl propionate(CAS No. 122-63-4) was done as per the shake flask method. The solubility was determine to be 100 mg/l at 250C.
Thus the chemical is considered to be moderately soluble.
Solubility in organic solvents / fat solubility
The solubility determination of test substance benzyl propionate (CAS No. 122-63-4 ) in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in toluene and DMF was found to be greater than 1000 g/l whereas the solubility value in acetone, acetonitrile and ethanol was found to be in the range of 200 – 1000g/l and 100-200 g/l in methanol, respectively at 20 °C. Hence, the substance was determine to be highly soluble in all the organic solvents tested.
From other reliable sources, solubility of benzyl propionate in ethanol at 26°C was concluded to be 100000 mg/L & solubility of benzyl propionate in Petroleum ether at 26°C was determine to be 10000 mg/L
indicating that it is very soluble.
Surface tension
The Surface Tension of benzyl propionate was reported to be in the range of 32.4 - 36 mN/m at the temperature range of 15 - 45°C.
From other reliable sources,surface tension of benzyl propionate was reported to be in the range of 28.5 - 36 mN/m at the temperature range of 15 - 85°C.
Flash point
The flash point determination of test substanceBenzyl propionate(CAS No. 122-63-4 ) was done as per the test guideline OECD 103. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flashpoint of the test substance was determine to be 90°C at 978.2 hPa.
From other reliable sources flash point of benzyl propionate by the closed cup method was determine to be 88°C at an atmospheric pressure of 966 hPa & 94 Deg C..
Auto flammability
Benzyl propionatedid not catch fire on being exposed to air at room temperature of 26°C and atmospheric pressure of 966 hPa. This indicates thatBenzyl propionateis not auto-flammable.
Flammability
From the experimental value of flammability, benzyl propionate ignited when the flame of bunsen burner having temperature as high as 950°C was brought in contact with it. Thus it can be concluded that benzyl propionate is flammable only at high temperature of about 950°C. However, since such high temperatures are not found under normal circumstances of transportation and use, benzyl propionate was considered non-flammable for chemical safety assessment.
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Explosiveness
According to theoretical considerations based on chemical structure, benzyl propionate does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in benzyl propionate. Thus, as per column 2 of Annex VII this end point was considered for waiver.
Oxidising properties
Benzyl propionate was found to have mild oxidising property since 121.5 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of Benzyl propionate. This oxidation potential was not considered strong enough for for classifying the chemical as an oxidising liquid.Thus, the chemical is considered as non-oxidising for the purpose of chemical safety report and classification.
Stability in organic solvents and identity of relevant degradation products
Benzyl propionate was found to be stable in organic solvent dichloromethane and no degradation products were formed after 24 hours as evident from the GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.
pH
The pH determination of test substance benzyl propionate (CAS No. 122-63-4) was done as per the test guideline OECD 122. The method followed was determined with the help of pH meter. The pH was determine to be 4.29 at 240C.
From other reliable sources ,1% by volume solution of Benzyl propionate was found to exhibit a pH of 4.46 at 25°C. Thus 1% by volume solution of Benzyl propionate is relatively acidic in nature.
Dissociation constant
The experimentally determined dissociation constant values (pKa) for Benzyl propionate were found to be 0.0000000011, 0.0000000015, 0.0000000012 (0.11 x 10-8, 0.15 x 10-8, 0.12 x 10-8) at 26ºC. The average pKa value is 1.27 x 10-9 at 26°C suggesting that the test substance has dissociation properties.
Viscosity
The dynamic viscosity of benzyl propionate by the viscometer method was determined to be 19.6 m Pa s at 26°C.
From other reliable sources dynamic viscosity of benzyl propionate is determine to be between 1.5 to 2.5 mPa. s at temperature range of 15-45°C & 0.0084 - 0.0255 gcm-1s-1 at 15 -85°C
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