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EC number: 222-294-1 | CAS number: 3407-42-9
Endpoint summary
Administrative data
Description of key information
Appearance:
The physical appearance of test chemical is observed as an organic viscous liquid in appearance.
Melting point:
The Freezing point of test chemical. Test chemical was determined using Freezing Temperature Method. No freezing was observed up to less than -14.83 °C.
Boiling Point:
The boiling point of test chemical was determine to be greater than 300 °C at 976.3 hPa.
Density:
The mean density of test chemical was determine to be 0.9781 g/cm³ at 20°C and 976.7 hPa.
Particle size distribution:
The study does not need to be conducted because the substance is marked or used in a non solid or granular form hence this end point was considered to be waived.
Vapour pressure:
The estimated vapour pressure of the test substance at 25 Deg C was 0.00162 Pa.
Partition coefficient:
The partition coefficient (n-octanol/water) of test substance was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 4.640 ± 0.002 dimensionless at 25°C.
Water solubility:
The water solubility for test chemical was determined to be 5.906 mg/L at 25°C.
Solubility in organic solvents / fat solubility:
The solubility determination of test substance in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in acetone, methanol, ethanol, toluene and DMF was determine to be greater than 1000 g/l whereas the solubility value in acetonitrile was determine to be in the range of 100 – 200g/l respectively at 28 °C.
Surface tension:
Based on the prediction done by ACD labs, the surface tension for test chemical was predicted to be 34.7 ± 3.0 dyne/cm.
Flash point:
The mean flash point of test chemical was 120°C at 973.5 hPa
Auto flammability:
Test chemical did not catch fire on being exposed to air at room temperature of 37 deg C and atmospheric pressure of 760 hPa. This indicates that test chemical is not auto-flammable.
Flammability:
The mean flash point of test chemical was 120°C at 973.5 hPa. Based on criteria mentioned in CLP regulation the chemical has flash point greater than 60 degree C. Thus it can be concluded that Test chemical 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. According to theoretical considerations based on chemical structure, test chemical does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in test chemical. Thus, as per column 2 of Annex VII this endpoint was considered for waiver.
Oxidizing properties:
The study does not need to be conducted because the substance contains oxygen and halogen which is chemically attached to Carbon or hydrogen atom, hence this end point is considered as waiver.
Stability in organic solvents and identity of relevant degradation products:
Test chemical was determine 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 of 1% w/v emulsion of the test chemical was 7.13 at 24 °C.
Dissociation constant:
The experimental pKa value for test chemical was determine to be 0.0000000004932 at 37 deg C indicating that the chemical has dissociation properties.
Viscosity:
The viscosity determination of Test item was done as per the test guideline OECD 114 using Redwood Viscometer No. 1. The Kinematic viscosity of Test item at 70°C and 90°C was determine to be 30.1340 mm²/sec and 44.1290 mm²/s respectively. The Dynamic viscosity of Test item at 70°C and 90°C was determine to be 29.4740 mPa.S and 43.1625 mPa.S, respectively.
Additional information
Appearance:
Based on available data from obtained report, the physical appearance of test chemical is observed as an organic viscous liquid.
Other supporting data from another experimental report also supported the selected key study, and observed the appearance of test chemical as a colorless viscous organic liquid with characteristic odor at 37 Deg C and 760 hPa.
Melting point:
The Freezing point determination of test chemical was done using Freezing Temperature Method (crushed ice and salt). No freezing was observed up to -14.83°C. Hence, the freezing point was inferred to be less than -14.83°C at 971.1 hPa.
Boiling Point:
The boiling point determination of test item was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The boiling point was found to be greater than 300 °C at 976.3 hPa.
Other supporting data from another experimental report, also supported the selected key and exhibited the boiling point of test chemical by the distillation method as 370 Deg C at the atmospheric pressure of 760 hPa. No decomposition of test chemical was observed at the boiling point.
Density:
The density of test item 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 pyknometer The mean density of test item was determine to 0.9781 g/cm³at 20°C and 976.7 hPa.
Other supporting data from another experimental report also determined the density of test chemical by the mass by volume method as 0.985 g/cm3 at room temperature of 37°C, closer to the selected key study value.
Particle size distribution:
Granulometry (particle size distribution) is a property that is relevant only to solids. Since test chemical is a liquid substance this testing was not scientifically possible and hence this end point was considered to be waived. The study does not need to be conducted because the substance is marked or used in a non solid or granular form hence this end point was considered to be waived.
Vapour pressure:
Modified Grain method (Mean of Antoine and Modified Grain methods) was used to estimate the vapour pressure of the test substance using MPBPVP v1.43 of EPI SUITE.
The estimated vapour pressure of the test substance at 25 Deg C was 0.00162 Pa.
Partition coefficient:
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. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared.
The reference substances were 4-Acetylpyridine, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl
Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 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, DDT were chosen having log Pow range from
0.5 to 6.5
The Log Pow value was determined to be 4.640 ± 0.002 dimensionless at 25°C.
Water solubility:
The water solubility determination of test chemical was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of test chemical in water was determined to be 5.906 mg/L at 25°C.
Hence, the substance was considered to be slightly soluble in water.
Solubility in organic solvents / fat solubility:
The solubility determination of test substance in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in acetone, methanol, ethanol, toluene and DMF was determine to be greater than 1000 g/l whereas the solubility value in acetonitrile was determine to be in the range of 100 – 200g/l respectively at 28 °C.
From other experimental value of solubility of test chemical in methanol at 37 Deg C was determine to be 1000000 mg/L and the value in Petroleum ether at 37 deg C was also determine to be 1000000 mg/L .
From abve both experimental reports, it indicates that the substance is very soluble in organic solvents like ethanol, methanol, toluene, DMF, acetone and petroleum ether and moderately soluble in acetonitrile.
Surface tension:
Based on the prediction done by ACD labs, the surface tension for test chemical was predicted to be 34.7 ± 3.0 dyne/cm.
Flash point:
The flash point determination of Test chemical was done. The method was closed cup method using Pensky-Martens Flash Point Apparatus. The test was conducted in replicates and mean flash point was determined to be 120°C at 973.5 hPa.
Other supporting data from another experimental report, also determined the flash point of test chemical by the closed cup method as 115 deg C at 760 hPa, closer to the selected key study value.
Thus according to the experimental values the given chemical was not classified as flammable.
Auto flammability:
Test chemical did not catch fire on being exposed to air at room temperature of 37 deg C and atmospheric pressure of 760 hPa. This indicates that test chemical is not auto-flammable.
Flammability:
The mean flash point of test chemical was 120°C at 973.5 hPa. Based on criteria mentioned in CLP regulation the chemical has flash point greater than 60 degree C. Thus it can be concluded that Test chemical 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. According to theoretical considerations based on chemical structure, test chemical does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in test chemical. Thus, as per column 2 of Annex VII this endpoint was considered for waiver.
Oxidizing properties:
The study does not need to be conducted because the substance contains oxygen and halogen which is chemically attached to Carbon or hydrogen atom, hence this end point is considered as waiver.
Stability in organic solvents and identity of relevant degradation products:
Test chemical was determine 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 emulsion was measured with the help of pH meter and it was observed to be 7.13 at 24 °C.
Dissociation constant:
The experimental pKa value for test chemical was determine to be 0.0000000004932 at 37 deg C indicating that the chemical has dissociation properties.
Viscosity:
The viscosity determination of Test chemical was done as per the test guideline OECD 114 using Redwood Viscometer No. 1. The Kinematic viscosity of Test chemical at 70°C and 90°C was determine to be 30.1340 mm²/sec and 44.1290 mm²/s respectively. The Dynamic viscosity of Test item at 70°C and 90°C was determine to be 29.4740 mPa.S and 43.1625 mPa.S, respectively.
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