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EC number: 202-334-4 | CAS number: 94-46-2
Endpoint summary
Administrative data
Description of key information
Appearance:
On the basis of physical observation,the chemical Isopentyl Benzoate was observed to be colourless liquid in appearance.
Freezing point:
The Freezing point determination of Isopentyl Benzoate (CAS No.94-46-2) was done using crushed ice and salt. No freezing was observed up to -13.54°C. Hence, the freezing point was inferred to be less than -13.54°C at 981.2 hPa.
Boiling point:
The boiling point determination of Isopentyl Benzoate (CAS No. 94-46-2) was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and mean boiling point was determined to be 262.7°C at 979.1 hPa.
Density:
The density of test item Isopentyl Benzoate (CAS No. 94-46-2)was determined following OECD Guideline 109 and according to theIS 4730 : 1994 (Reaffirmed 2010) – Method for Determination of Density of Liquids (First Revision) using glass pyknometer. The mean density of the test item was determined to be 0.9867 g/cm³ at 20°C and 978.8 hPa.
Particle Size Distribution:
The study does not need to be conducted because the test chemical is marketed or used in a non- solid or granular form.
Isopentyl Benzoate was observed to be colourless liquid in appearance.Hence, this study was considered for waiver.
Vapor Pressure:
The Antoine Coefficients and Antoine equation were used to calculate the vapour pressure of isopentyl benzoate. The calculated vapor pressure of isopentyl benzoate was 100.0283 Pa at 66 deg C;99989.183 Pa at 261.40 deg C.
Data from handbooks and authoritative database suggests that the vapor pressure of isopentyl benzoate at 25 deg C was 18.9 Pa
Partition Coefficient:
The partition Coefficient n-octanol/water of Isopentyl Benzoate(CAS No.94-46-2) 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, 4-acetylpyridine, toluene, ethylbenzene, n-butylbenzene and naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 4.2719 ± 0.0043 at 25°C.
The experimental octanol - water partition coefficient of isopentyl benzoate was determined using HPLC method. The experimental logKOW value for isopentyl benzoate was determined to be 4.15
Both the experimental values indicate that isopentyl benzoate is hydrophobic in nature.
Water Solubility:
The water solubility determination of test item Isopentyl Benzoate (CAS No. 94-46-2) was done as per the OECD guideline 105 and by spectrophotometric analytical method as per OECD 101. Isopentyl Benzoate (CAS: 94-46-2 ) was determined to be Insoluble in water at 30°C.
Data from various authoritative databases and handbooks suggest that the estimated water solubility of isopentyl benzoate at 25 deg C was 13.7 mg/l.This value indicates that isopentyl benzoate is slightly soluble in water.
Surface tension:
From the reaxy summary, the surface tension of Isopentyl Benzoate (94-46-2) was determined to be 32.2 g.s-2 at 25 degree C.
Flash point:
The flash point determination of Isopentyl Benzoate (CAS No. 94-46-2) 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 115.3°C at 979.4hPa.
Autoflammability:
Isopentyl Benzoate did not catch fire on being exposed to air at room temperature of 27°Cpressure of 966 hPa. This indicates that Isopentyl Benzoate is not auto-flammable.
Flammability:
Isopentyl 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 Isopentyl Benzoate is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Isopentyl 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 there are no chemical groups present in the molecule which are associated with oxidising properties and hence, the classification procedure does not need to be applied
Viscosity:
The viscosity determination of Test item Isopentyl Benzoate (CAS No. 94-46-2 )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 16.3680 mm²/sec and 16.8960 mm²/s, respectively. Dynamic viscosity (calculated) of Test item at 20°C and 40°C is 16.1503 mPa.S and 16.6712 mPa.S, respectively.
Additional information
Appearance:
On the basis of physical observation,the chemical Isopentyl Benzoate was observed to be colourless liquid in appearance.
Other supporting studies from various reliable handbooks also indicates that the chemical Isopentyl Benzoate was observed to be Colourless liquid in appearance having fruity odour.
Freezing point:
The Freezing point determination of Isopentyl Benzoate (CAS No.94-46-2) was done using crushed ice and salt. No freezing was observed up to -13.54°C. Hence, the freezing point was inferred to be less than -13.54°C at 981.2 hPa.
Boiling point:
The boiling point determination of Isopentyl Benzoate (CAS No. 94-46-2) was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and mean boiling point was determined to be 262.7°C at 979.1 hPa.
Other supporting studies from various reliable sources such as authoritative database and handbooks also indicates that the boiling point of chemical Isopentyl Benzoate was determined to be in the range of 259 degree C to 261 degree C,
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 262.7 degree C at 979.1 hPa, thus considered as key study for the chemical safety assessment.
Density:
The density of test item Isopentyl Benzoate (CAS No. 94-46-2)was determined following OECD Guideline 109 and according to theIS 4730 : 1994 (Reaffirmed 2010) – Method for Determination of Density of Liquids (First Revision) using glass pyknometer. The mean density of the test item was determined to be 0.9867 g/cm³ at 20°C and 978.8 hPa.
Other supporting studies from various reliable sources such as review article and handbooks also indicates that the density of chemical Isopentyl Benzoate was determined to be in the range of 0.986 g/cm3 to 0.993 g/cm3
As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value ofdensityas 0.9867 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 test chemical is marketed or used in a non- solid or granular form.
Isopentyl Benzoate was observed to be colourless liquid in appearance.Hence, this study was considered for waiver.
Vapor Pressure:
The Antoine Coefficients and Antoine equation were used to calculate the vapour pressure of isopentyl benzoate. The calculated vapor pressure of isopentyl benzoate was 100.0283 Pa at 66 deg C;99989.183 Pa at 261.40 deg C.
Data from handbooks and authoritative database suggests that the vapor pressure of isopentyl benzoate at 25 deg C was 18.9 Pa
Partition Coefficient:
The partition Coefficient n-octanol/water of Isopentyl Benzoate(CAS No.94-46-2) 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, 4-acetylpyridine, toluene, ethylbenzene, n-butylbenzene and naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 4.2719 ± 0.0043 at 25°C.
The experimental octanol - water partition coefficient of isopentyl benzoate was determined using HPLC method. The experimental logKOW value for isopentyl benzoate was determined to be 4.15
Both the experimental values indicate that isopentyl benzoate is hydrophobic in nature.
Water Solubility:
The water solubility determination of test item Isopentyl Benzoate (CAS No. 94-46-2) was done as per the OECD guideline 105 and by spectrophotometric analytical method as per OECD 101. Isopentyl Benzoate (CAS: 94-46-2 ) was determined to be Insoluble in water at 30°C.
Data from various authoritative databases and handbooks suggest that the estimated water solubility of isopentyl benzoate at 25 deg C was 13.7 mg/l.This value indicates that isopentyl benzoate is slightly soluble in water.
Surface tension:
From the reaxy summary, the surface tension of Isopentyl Benzoate (94-46-2) was determined to be 32.2 g.s-2 at 25 degree C and it was considered as a key study which was supported by ACD labs data from which the surface tension for Isopentyl Benzoate was predicted to be 34.2 ± 3.0 dyne/cm.
Flash point:
The flash point determination of Isopentyl Benzoate (CAS No. 94-46-2) 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 115.3°C at 979.4hPa.As it was experimental report hence, considered as a key study. Which was supported by authoritative handbook (CAS No. 94-46-2) from which the flash point of Isopentyl Benzoate was determined to be 100 degree C. Based on criteria mentioned in CLP regulation the chemical has flash point >than 60 degree C hence the substance was considered to be non-flammable.
Autoflammability:
Isopentyl Benzoate did not catch fire on being exposed to air at room temperature of 27°Cpressure of 966 hPa. This indicates that Isopentyl Benzoate is not auto-flammable.
Flammability:
Isopentyl 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 Isopentyl Benzoate is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Isopentyl 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 there are no chemical groups present in the molecule which are associated with oxidising properties and hence, the classification procedure does not need to be applied
Viscosity:
The viscosity determination of Test item Isopentyl Benzoate (CAS No. 94-46-2 )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 16.3680 mm²/sec and 16.8960 mm²/s, respectively. Dynamic viscosity (calculated) of Test item at 20°C and 40°C is 16.1503 mPa.S and 16.6712 mPa.S, respectively.
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