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EC number: 209-502-6 | CAS number: 583-39-1
Endpoint summary
Administrative data
Description of key information
Appearance/physical state/colour
On the basis of physical observation and using the sense of smell, test chemical was observed to be an organic white powder.
Melting point/freezing point
The melting point determination of test chemical was done following OECD Guideline 102 and according to the metal block capillary method. The test was conducted in replicates and mean melting temperature range was determined to be 302.6- 307°C at 971.5hPa.
Boiling point
The boiling point of test chemical by the distillation method was determined to be 425 deg C at the atmospheric pressure of 955 hPa. No decomposition of test chemical was observed at the boiling point.
This value when converted at 101 325 Pa is equivalent to 450.92 deg C.
Density
The density of test chemical was determined following OECD Guideline 109 and according to the method adapted from ASTM D854-02 using glass pyknometer.The mean density of test chemical was determined to be 0.3610 g/cm³ at 20°C and 969.7 hPa
Particle size distribution (Granulometry)
The particle size distribution of test chemical was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determined to be in the range of 150 micron to 53 microns.
Vapour pressure
The vapour pressure of test chemical was estimated to be 4.79E-006 Pa at 25 degC.
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 5.4. 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-Trichlorobenzene, 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, Naphthalene, Diphenyl ether, Allyl phenyl ether having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 0.881 ± 0.000 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 1346.49 mg/L at 30°C indicating that the substance is soluble in water.
Solubility in organic solvents / fat solubility
Gravimetric method was used to determine the solubility of the substance in organic solvent.The experimental value of solubility of test chemical in methanol at temperature of 23 deg C was determined to be 4100 mg/L indicating that it is soluble in methanol.
The solubility value of test chemical in methanol at 20 degC is equivalent to a value of 3565.21 mg/L.
Using the Soxhlet/Solvent extraction method,solubility of test chemical in Petroleum ether at temperature of 23 deg C was determined to be 880mg/L. This value indicates that it is moderately soluble in petroleum ether.
Surface tension
In accordance with Column 2 adaptation statement of REACH Annex VII, information requirement 7.6, this end point was considered for waiver since surface activity was not a desired property of test chemical.
Flash point
The experimental value of flash point for test chemical by the closed cup method was determined to be greater than 400 degC at 955 hPa atmospheric pressure.
Auto flammability
The test chemical was tested for autoflammability, which showed no self-ignition up to 480 °C. Thus, no classification required for the test chemical.
Flammability
Test chemical ignited only when the flame of Bunsen burner having temperature of 950 deg C was brought in contact with it. Thus it can be concluded that it is flammable only at high temperature of about 950 degC. However since such high temperatures are not found under normal circumstances of transportation and use, test chemical was considered non-flammable for chemical safety assessment.
Explosiveness
In accordance with column 2 of Annex VII of the REACH regulation, this end point was considered for wiaver since there are no chemical groups associated with explosive properties in test chemical and therefore it is unlikely to be explosive substance.
Oxidising properties
Test chemical was not observed to have any oxidising property.
Stability in organic solvents and identity of relevant degradation products
Test chemical was observed to be stable in organic solvent dichloro methane 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 chemical was done following OECD guideline 122. pH of 1% w/v dispersion was measured with the help of pH meter and it was observed to be 5.65at 30 °C
Dissociation constant
The average experimental pKa value for test chemical was observed to be 1.196E-10 at 23 degC. This pKa value when converted at 20 degC was equivalent to 1.04E-10.
Additional information
Appearance/physical state/colour
On the basis of physical observation and using the sense of smell, test chemical was observed to be an organic white powder.
From other experimental report, it was observed that test chemical appeared as a colourless, odourless organic amorphous solid at 23°C and 955 hPa.
Also from other reliable sources like authoritative databases, the test chemial was observed to be a white to yellow coloured organic solid .
Melting point/freezing point
The melting point determination of test chemical was done following OECD Guideline 102 and according to the metal block capillary method. The test was conducted in replicates and mean melting temperature range was determined to be 302.6- 307°C at 971.5hPa.
From other reliable sources, melting point of the test chemical was observed to be in the range of 301 -316.3 degree C.
Boiling point
The boiling point of test chemical by the distillation method was determined to be 425 deg C at the atmospheric pressure of 955 hPa. No decomposition of test chemical was observed at the boiling point.
This value when converted at 101 325 Pa is equivalent to 450.92 deg C.
Density
The density of test chemical was determined following OECD Guideline 109 and according to the method adapted from ASTM D854-02 using glass pyknometer.The mean density of test chemical was determined to be 0.3610 g/cm³ at 20°C and 969.7 hPa
From other experimental test report,the density of test chemical by the mass by volume method was determined to be 0.40 g/cm3 at room temperature of 23 °C.
Particle size distribution (Granulometry)
The particle size distribution of test chemical was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determined to be in the range of 150 micron to 53 microns.
Vapour pressure
The vapour pressure of test chemical was estimated to be 4.79E-006 Pa at 25 degC.
From other reliable sources, the vapour pressure of test chemical was estimated to be 0.00000466 mmHg at 25 degC.
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 5.4. 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-Trichlorobenzene, 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, Naphthalene, Diphenyl ether, Allyl phenyl ether having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 0.881 ± 0.000 at 25°C.
Additional study from handbook, authoritative and modelling databases indicates that the octanol water partition coefficient (log Pow) value of the test chemical was determined to be 1.66.
Thus, based on the available information, the logPow valueof the test chemical was determined to be ranges from 0.88 to 1.66, respectively. On the basis of this experimental 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 1346.49 mg/L at 30°C indicating that the substance is soluble in water.
From other experimental study report,water solubility of test chemical by shake flask method was determined to be 2600 mg/L at temperature of 23 deg C.
Solubility in organic solvents / fat solubility
Gravimetric method was used to determine the solubility of the substance in organic solvent.The experimental value of solubility of test chemical in methanol at temperature of 23 deg C was determined to be 4100 mg/L indicating that it is soluble in methanol.
The solubility value of test chemical in methanol at 20 degC is equivalent to a value of 3565.21 mg/L.
Using the Soxhlet/Solvent extraction method,solubility of test chemical in Petroleum ether at temperature of 23 deg C was determined to be 880mg/L. This value indicates that it is moderately soluble in petroleum ether.
Surface tension
In accordance with Column 2 adaptation statement of REACH Annex VII, information requirement 7.6, this end point was considered for waiver since surface activity was not a desired property of test chemical.
Flash point
The experimental value of flash point for test chemical by the closed cup method was determined to be greater than 400 degC at 955 hPa atmospheric pressure.
Auto flammability
The test chemical was tested for autoflammability, which showed no self-ignition up to 480 °C. Thus, no classification required for the test chemical.
Flammability
Test chemical ignited only when the flame of Bunsen burner having temperature of 950 deg C was brought in contact with it. Thus it can be concluded that it is flammable only at high temperature of about 950 degC. However since such high temperatures are not found under normal circumstances of transportation and use, test chemical was considered non-flammable for chemical safety assessment.
Explosiveness
In accordance with column 2 of Annex VII of the REACH regulation, this end point was considered for wiaver since there are no chemical groups associated with explosive properties in test chemical and therefore it is unlikely to be explosive substance.
Oxidising properties
Test chemical was observed to have mild oxidising property since 4790 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of test chemical.This oxidation potential was not considered strong enough for classifying the chemical as an oxidising solid. Thus, the chemical is considered as nonoxidising for the purpose of classification.
Stability in organic solvents and identity of relevant degradation products
Test chemical was observed to be stable in organic solvent dichloro methane 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 chemical was done following OECD guideline 122. pH of 1% w/v dispersion was measured with the help of pH meter and it was observed to be 5.65at 30 °C
Other experimental study report also supports the key study which was also reported that, 1% by volume solution of test chemical was determined to exhibit a pH of 5.55 at 24 deg C.
Thus 1% by volume solution of test chemical is acidic in nature.
Dissociation constant
The average experimental pKa value for test chemical was observed to be 1.196E-10 at 23 degC. This pKa value when converted at 20 degC was equivalent to 1.04E-10.
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