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EC number: 203-232-2 | CAS number: 104-74-5
Endpoint summary
Administrative data
Description of key information
Appearance:
On the basis of physical observation test chemical was observed to be a white powder organic compound.
Melting Point:
The melting point determination of test chemical was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The mean melting temperature range was determined to be 62-65.6°C at 966.5 hPa.
Boiling Point:
The boiling point determination of test chemical was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. No string of bubbles were observed upto 300°C, inferring boiling point to be greater than 300 °C at 968.9 hPa.
Density:
The mean pour density and tapped density of test chemical was determined to be 0.4654 g/cm³ and 0.5481 g/cm³ at 28.5°C and 967.0 hPa.
Particle size distribution:
The particle size distribution of test chemical was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was observed to bein the range of 150 micron to 25 micron.
Vapour Pressure:
The vapour pressure of test chemical at 25deg C was estimated to be 0.0047 Pa
Partition Coefficient:
Based on the available data from study report,the partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.3. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichloro benzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 4-Acetylpyridine, Acetanilide, 2-Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, 3-Methylbenzoic acid, Dodecanoic acid, Toluene, Ethylbenzene, n- Butylbenzene, DDT, Naphthalene, Diphenyl ether, Allyl phenyl ether having Pow value ranging from 0.5 to 6.5 The Log Pow value was determined to be 0.671 ± 0.028 at 25°C. Based on this value, it can be concluded that test chemical is hydrophilic in nature.
Water Solubility:
The water solubility determination of test chemical was done as per the OECD guideline 105 and by spectrophotometric analytical method as per OECD 101. The solubility of test chemical in water was determined to be 99824 mg/L at 25°C. This value indicates that the substance isvery soluble in water.
Surface Tension:
Surface tension of test chemical was determined to be 23.17 mN/m at 20 deg c 965.0 hPa.
Flash Point:
The flash point determination of test chemical was done by closed cup method using Pensky-Martens Flash Point Apparatus. The mean flash point of the test chemical was determined to be 136°C at 967.5 hPa.
Auto Flammability:
Test chemical did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that it is not auto-flammable.
Flammability:
Test chemical 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 it is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus test chemical was considered non-flammable.
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.
pH:
The pH determination of test chemical was done as per the test guideline OECD 122. The mean pH of the test solution was determined with the help of digital pH meter. The mean pH was determined to be 3.98 at 28°C.
Additional information
Appearance:
On the basis of physical observation test chemical was observed to be a white powder organic compound.
Melting Point:
The melting point determination of test chemical was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The mean melting temperature range was determined to be 62-65.6°C at 966.5 hPa.
Other supporting data from review article, handbook and reliable databases also indicates the melting point of the test chemical was determined to be in the range of 66 to 71 Deg C, closer to the selected key value.
Boiling Point:
The boiling point determination of test chemical was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. No string of bubbles were observed upto 300°C, inferring boiling point to be greater than 300 °C at 968.9 hPa.
While in supporting data, based on the prediction done using the EPI Suite MPVPBP V1.43, the boiling point of test chemicalwasestimated to be 347.74 ˚C, which in turns supports the selected key value.
Density:
The density of test chemical was determined following OECD guideline 109 and according to the method recommended in the International Pharmacopoeia, fourth Edition, 2014.The mean pour density and tapped density of the test item was determined to be 0.4654 g/cm³ and 0.5481 g/cm³at 28.5°C and 967.0 hPa.
From other reliable sources, density of the test chemical was observed to be 0.982 g/cm3 at 25 Deg C.
Particle size distribution:
The particle size distribution of test chemical was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was observed to bein the range of 150 micron to 25 micron.
Vapour Pressure:
Modified Grain method (Mean of Antoine and Modified Grain methods) was used to estimate the vapour pressure of the test chemical using MPBPVP v1.43 of EPI SUITE.
The vapour pressure of test chemical at 25deg C was estimated to be 0.0047 Pa
Partition Coefficient:
Based on the available data in a key study from study report,the partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.3. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichloro benzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 4-Acetylpyridine, Acetanilide, 2-Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, 3-Methylbenzoic acid, Dodecanoic acid, Toluene, Ethylbenzene, n- Butylbenzene, DDT, Naphthalene, Diphenyl ether, Allyl phenyl ether having Pow value ranging from 0.5 to 6.5 The Log Pow value was determined to be 0.671 ± 0.028 at 25°C.
Additional study from authoritative and modelling databases indicates that the octanol water partition coefficient (log Pow) value of the test chemical was estimated to be 0.84.
Thus, based on the available information, the logPow valueof the test chemical ranges from 0.67 to 0.84, respectively. On the basis of this value, test chemicalcan be considered to be hydrophilic in nature.
Water Solubility:
The water solubility determination of test chemical was done as per the OECD guideline 105 and by spectrophotometric analytical method as per OECD 101. The solubility of test chemical in water was determined to be 99824 mg/L at 25°C. This value indicates that the substance isvery soluble in water.
Surface Tension:
A study was performed to determine the surface tension of test chemical at atmospheric pressure. The study was conducted in accordance with ISO 9101:1987 Surface active agents: Determination of interfacial tension -Drop volume method. The mean surface tension was determined to be 23.17 mN/m at 20 °C and 965.0 hPa.
Flash Point:
The flash point determination of test chemical was done by closed cup method using Pensky-Martens Flash Point Apparatus. The mean flash point of the test chemical was determined to be 136°C at 967.5 hPa.
Auto Flammability:
Test chemical did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that it is not auto-flammable.
Flammability:
Test chemical 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 it is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus test chemical was considered non-flammable.
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.
pH:
The pH determination of test chemical was done as per the test guideline OECD 122. The mean pH of the test solution was determined with the help of digital pH meter. The mean pH was determined to be 3.98 at 28°C.
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