Registration Dossier
Registration Dossier
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EC number: 204-857-3 | CAS number: 127-68-4
Endpoint summary
Administrative data
Description of key information
Appearance:
On the basis of physical observation and using the sense of smell, sodium 3-nitrobenzenesulphonate was determine to be a colourless amorphous organic solid with characteristic odour at 23°C and 955 hPa.
Melting point:
Melting point of sodium 3-nitrobenzenesulphonate is determine to be 350 °C.
Boiling Point:
The boiling point of sodium 3-nitrobenzenesulphonate was estimated to be 577.06 degC.
Density:
The bulk density of sodium 3-nitrobenzenesulphonate by the mass by volume method was determine to be 1.87 g/cm3 at room temperature of 23 degC.
Particle size distribution:
The particle size distribution (granulometry) of sodium 3-nitrobenzenesulphonate by the sieve analysis method was determine to be in the range of 75 micrometer to 600 micrometer. Majority of the particles were determine to be in the size more than 150 (47.00 %) - 75 (19.77%) micrometer in size.
Vapour pressure:
Vapour pressure of sodium 3-nitrobenzenesulphonate was estimated to be 10.3 Pa at 25 degC by means of Modified Grain Method.
Partition coefficient:
Based on the available data from experimental study report,the partition coefficient (log Pow) value of the test chemical was determined to be -1.292 at 23°C and pH of 6.99, respectively. This experimental value indicates that test chemical is hydrophilic in nature.
Water solubility:
The experimental value of the water solubility of sodium 3-nitrobenzenesulphonate was determine to be 4200 mg/L at 23 deg C indicating that it 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 ofsodium 3-nitrobenzenesulphonatein methanol at 23 degC was determine to be 2900 mg/L indicating that the substance is soluble in methanol. Using the Soxhlet/Solvent extraction method the solubility of the substance in Petroleum ether is observed to be 1100 mg/L at 23°C. The solubility value ofsodium 3-nitrobenzenesulphonatein methanol at 20 degC is equivalent to a value of 2521.73 mg/L.
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 sodium 3-nitrobenzenesulphonate.
Flash point:
In accordance with Section 2 of REACH Annex XI, information requirement section 7.9, this study does not need to be conducted based on the physical state of the molecule. According to ECHA guidance, flash point is only relevant to liquid substance.Scince the substance sodium 3-nitrobenzenesulphonate is solid therefore this study was considered for waiver.
Auto flammability:
Sodium 3-nitrobenzenesulphonate did not catch fire on being exposed to air at room temperature of 23 degC and atmospheric pressure of 955 hPa. This indicates that sodium 3-nitrobenzenesulphonate is not auto-flammable.
Flammability:
From the experimental values of flammability, sodium 3-nitrobenzenesulphonate ignited when the flame of bunsen burner having temperature of 950 deg C was brought in contact with it. Thus it can be concluded that sodium 3-nitrobenzenesulphonate is flammable only at high temperature of about 950 deg C. However since such high temperatures are not found under normal circumstances of transportation and use, sodium 3-nitrobenzenesulphonate was considered non-flammable for chemical safety assessment.
Explosiveness:
According to theoretical considerations based on chemical structure,sodium 3-nitrobenzenesulphonate does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in sodium 3-nitrobenzenesulphonate. Thus, as per column 2 of Annex VII this end point was considered for waiver.
Oxidizing properties:
Sodium 3-nitrobenzenesulphonate was found to have mild oxidising property since 92.9 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of sodium 3-nitrobenzenesulphonate.
Stability in organic solvents and identity of relevant degradation products:
Sodium 3-nitrobenzenesulphonate was found 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:
1% by volume solution of sodium 3-nitrobenzenesulphonate was determine to exhibit a pH of 10.86 at 24 degC. Thus 1% by volume solution of sodium 3-nitrobenzenesulphonate is relatively basic in nature
Dissociation constant:
The average experimental pKa value forsodium 3-nitrobenzenesulphonatewas determine to be 0.000000000000000000004315, at 23 deg C indicating that it has dissociation properties.
Viscosity:
This end point was considered for waiver since viscosity is an inherent property of a liquid that offers resistance to its flow and sodium 3-nitrobenzenesulphonate is a solid substance and hence this testing was considered scientifically unjustified for sodium 3-nitrobenzenesulphonate.
Additional information
Appearance:
On the basis of physical observation and using the sense of smell, sodium 3-nitrobenzenesulphonate was determine to be a colourless amorphous organic solid with characteristic odour at 23°C and 955 hPa.
Melting point:
Melting point of sodium 3-nitrobenzenesulphonate is determine to be 350 °C.3
From modelling database melting point of sodium 3-nitrobenzenesulphonate was estimated to be 349.84 deg C by means of Adapted Joback Method.
Boiling Point:
The boiling point of sodium 3-nitrobenzenesulphonate was estimated to be 577.06 degC by means of Adapted Stein and Brown Method.
Density:
The bulk density of sodium 3-nitrobenzenesulphonate by the mass by volume method was determine to be 1.87 g/cm3 at room temperature of 23 degC.
Particle size distribution:
The particle size distribution (granulometry) of sodium 3-nitrobenzenesulphonate by the sieve analysis method was determine to be in the range of 75 micrometer to 600 micrometer. Majority of the particles were determine to be in the size more than 150 (47.00 %) - 75 (19.77%) micrometer in size.
Vapour pressure:
Vapour pressure of sodium 3-nitrobenzenesulphonate was estimated to be 10.3 Pa at 25 degC by means of Modified Grain Method.
Partition coefficient:
Based on the available data in a key study from experimental study report, the partition coefficient (log Pow) value of the test chemical was determined to be -1.292 at 23°C and pH of 6.99, respectively.
In a supportingstudy from handbook, authoritative and modelling databases,the partition coefficient (log Pow) value of the test chemical was determined to be -2.61.
Thus, on the basis of available information, the log Kow value of the test chemical was determined to be ranges from -1.292 to -2.61, respectively. On the basis of this value, test chemical can be considered to be hydrophilic in nature.
Water solubility:
The experimental value of the water solubility of sodium 3-nitrobenzenesulphonate was determine to be 4200 mg/L at 23 deg C indicating that it 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 ofsodium 3-nitrobenzenesulphonatein methanol at 23 degC was determine to be 2900 mg/L indicating that the substance is soluble in methanol. Using the Soxhlet/Solvent extraction method the solubility of the substance in Petroleum ether is observed to be 1100 mg/L at 23°C. The solubility value ofsodium 3-nitrobenzenesulphonatein methanol at 20 degC is equivalent to a value of 2521.73 mg/L.
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 sodium 3-nitrobenzenesulphonate.
Flash point:
In accordance with Section 2 of REACH Annex XI, information requirement section 7.9, this study does not need to be conducted based on the physical state of the molecule. According to ECHA guidance, flash point is only relevant to liquid substance.Scince the substance sodium 3-nitrobenzenesulphonate is solid therefore this study was considered for waiver.
Auto flammability:
Sodium 3-nitrobenzenesulphonate did not catch fire on being exposed to air at room temperature of 23 degC and atmospheric pressure of 955 hPa. This indicates that sodium 3-nitrobenzenesulphonate is not auto-flammable.
Flammability:
From the experimental values of flammability, sodium 3-nitrobenzenesulphonate ignited when the flame of bunsen burner having temperature of 950 deg C was brought in contact with it. Thus it can be concluded that sodium 3-nitrobenzenesulphonate is flammable only at high temperature of about 950 deg C. However since such high temperatures are not found under normal circumstances of transportation and use, sodium 3-nitrobenzenesulphonate was considered non-flammable for chemical safety assessment.
Explosiveness:
According to theoretical considerations based on chemical structure,sodium 3-nitrobenzenesulphonate does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in sodium 3-nitrobenzenesulphonate. Thus, as per column 2 of Annex VII this end point was considered for waiver.
Oxidizing properties:
Sodium 3-nitrobenzenesulphonate was found to have mild oxidising property since 92.9 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of sodium 3-nitrobenzenesulphonate.
Stability in organic solvents and identity of relevant degradation products:
Sodium 3-nitrobenzenesulphonate was found 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:
1% by volume solution of sodium 3-nitrobenzenesulphonate was determine to exhibit a pH of 10.86 at 24 degC. Thus 1% by volume solution of sodium 3-nitrobenzenesulphonate is relatively basic in nature
Dissociation constant:
The average experimental pKa value forsodium 3-nitrobenzenesulphonatewas determine to be 0.000000000000000000004315, at 23 deg C indicating that it has dissociation properties.
Viscosity:
This end point was considered for waiver since viscosity is an inherent property of a liquid that offers resistance to its flow and sodium 3-nitrobenzenesulphonate is a solid substance and hence this testing was considered scientifically unjustified for sodium 3-nitrobenzenesulphonate.
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