Registration Dossier
Registration Dossier
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EC number: 214-686-6 | CAS number: 1185-57-5
Endpoint summary
Administrative data
Description of key information
Appearance:
On the basis of physical observation, test chemical was observed to be a dark brown crystalline powder.
Melting point:
A study was performed to determine the melting point of test chemical in atmospheric pressure. The study was conducted in accordance with OECD Guideline 102 (Melting point / Melting Range) for testing of chemicals. Mean decomposition temperature of test chemical was observed to be 116.5 °C at 976.1 hPa.
Boiling point:
Based on the prediction done using the EPI Suite MPVPBP V1.43, the Boiling point of test chemical was predicted. The boiling point of test chemical was estimated to be 498 ˚C.
Density:
A study was performed to determine the density of test chemical in respective atmospheric pressure and temperature conditions. The study was conducted in accordance with OECD guideline for the Testing of Chemicals no. 109; Density of Liquid and Solids and Adopted from method recommended in the International Pharmacopoeia, fourth Edition, 2014. The mean pour density and tapped density of test chemical was determined to be 1.0641 g/cm³ and 1.1901 g/cm³ at 26 °C and 978.0 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 75 micron.
Vapour pressure:
Modified Grain method was used to estimate the vapour pressure of test chemical using MPBPVP v1.43 of EPI SUITE. The estimated vapour pressure of the test chemical at 25 °C was 3.29E-09 mm Hg which is equivalent to 4.38E-7 Pa.
Partition coefficient:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test chemical. The estimated log POW of the test chemical was estimated to be -0.737. Based on the estimated data, test chemical can be considered to be hydrophilic in nature.
Water solubility:
The study was conducted to determine the solubility of test chemical in ultra-pure water, according to the OECD guideline 105 and OECD 101. Test was conducted at 25±2 °C in two stages; preliminary test for 24/96 h, followed by confirmatory test for 24 h, 48 h and 72 h in replicates. The final water solubility value was calculated based on average of the individual values obtained after 24 h, 48 h and 72 h. The difference between the average values in three vessels was not observed more than 15%. The water solubility value was observed to be 580.8 g/L at 25°C.
Surface tension:
The study does not need to be conducted because surface activity is not a desired property of the material.
Flash point:
The study does not need to be conducted because the flash point is only relevant to liquids and low melting point solids.
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 test chemical 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 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.
Oxidizing properties:
The study does not need to be conducted because the organic substance contains oxygen or halogen atom which are chemically bonded only to carbon or hydrogen 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 Guideline 122 (Determination of pH, Acidity and Alkalinity). The mean pH of the test dispersion was determined with the help of digital pH meter. The pH value for 1% aqueous solution of test chemical was observed to be 6.93 at 23.3 °C.
Additional information
Appearance:
Various studies from different sources have been summarized below to observe the physical state of test chemical. The studies are as mention below:
On the basis of physical observation, test chemical was observed to be a dark brown crystalline powder.
Similar study from handbooks was used. Under the test condition and on the basis of physical observations and smell, it is observed that the test chemical was odorless brownish-yellow powder.
Based on the data obtained from reliable handbook source, the test chemical was reported to be transparent green scales or powder form with ammonia‐like odor and also having mild iron‐metallic taste.
Based on the data obtained from reliable handbook source, the test chemical was reported to be brownish-yellow powder with ammonia‐like odor.
Thus on the basis of maximum studies from various sources, it is concluded that the test chemical was brownish-yellow crystalline powder.
Melting point:
A study was performed to determine the melting point of test chemical in atmospheric pressure. The study was conducted in accordance with OECD Guideline 102 (Melting point / Melting Range) for testing of chemicals. Mean decomposition temperature of test chemical was observed to be 116.5 °C at 976.1 hPa.
Boiling point:
Based on the prediction done using the EPI Suite MPVPBP V1.43, the Boiling point of test chemical was predicted. The boiling point of test chemical was estimated to be 498 ˚C.
Density:
A study was performed to determine the density of test chemical in respective atmospheric pressure and temperature conditions. The study was conducted in accordance with OECD guideline for the Testing of Chemicals no. 109; Density of Liquid and Solids and Adopted from method recommended in the International Pharmacopoeia, fourth Edition, 2014. The mean pour density and tapped density of test chemical was determined to be 1.0641 g/cm³ and 1.1901 g/cm³ at 26 °C and 978.0 hPa.
Based on the data obtain from various handbooks and authoritative databases, the density of test chemical was determined to be 1.8 g/cm³ at temperature 20 °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 75 micron.
Vapour pressure:
Modified Grain method was used to estimate the vapour pressure of test chemical using MPBPVP v1.43 of EPI SUITE. The estimated vapour pressure of the test chemical at 25 °C was 3.29E-09 mm Hg which is equivalent to 4.38E-7 Pa.
Partition coefficient:
Data from various predicted databases have been used to determine the Partition coefficient of test chemical. The data are as mention below:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test chemical. The estimated log POW of the test chemical was estimated to be -0.737. Based on the estimated data, test chemical can be considered to be hydrophilic in nature.
Additional data from modelling database indicates that the octanol water partition coefficient (log Pow) value of the test chemical was estimated to be -1.66 using OPERA V1.02 at 25°C.
Thus, based on the available information, the log Pow value of the test chemical ranges from -0.737 to -1.66 respectively. On the basis of this value, test chemical can be considered to be hydrophilic in nature.
Water solubility:
Various experimental studies from different databases have been used to determine the water solubility of test chemical. The studies are as mentioned below:
The study was conducted to determine the solubility of test chemical in ultra-pure water, according to the OECD guideline 105 and OECD 101. Test was conducted at 25±2 °C in two stages; preliminary test for 24/96 h, followed by confirmatory test for 24 h, 48 h and 72 h in replicates. The final water solubility value was calculated based on average of the individual values obtained after 24 h, 48 h and 72 h. The difference between the average values in three vessels was not observed more than 15%. The water solubility value was observed to be 580.8 g/L at 25°C.
Water solubility of test chemical was determined to be 1200000 mg/L at 20 °C. According to the determined water solubility of test chemical, it can be consider that the test chemical was highly soluble in water.
Similar studies from handbooks and authoritative databases were used. Under the test condition it was observed that the test chemical was highly soluble in water.
Thus based on the overall studies, it was concluded that the test chemical was highly soluble in water.
Surface tension:
The study does not need to be conducted because surface activity is not a desired property of the material.
Flash point:
The study does not need to be conducted because the flash point is only relevant to liquids and low melting point solids.
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 test chemical 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 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.
Oxidizing properties:
The study does not need to be conducted because the organic substance contains oxygen or halogen atom which are chemically bonded only to carbon or hydrogen 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 Guideline 122 (Determination of pH, Acidity and Alkalinity). The mean pH of the test dispersion was determined with the help of digital pH meter. The pH value for 1% aqueous solution of test chemical was observed to be 6.93 at 23.3 °C.
Based on the data obtain from the authoritative database, the pH of 100 g/L concentration of test chemical was determined to be in the range of 6-8 at 20 °C.
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