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Physical & Chemical properties

Endpoint summary

Administrative data

Description of key information

Appearance / physical state / colour:

The appearance of 3-(bromomethyl)benzonitrile was observed to be off white colored organic solid crystalline powder compound.

Melting point/ Freezing point:

The melting point of 3-(bromomethyl)benzonitrile was determined to be 96.5 °C.

Boiling point:

The boiling point of 3-(bromomethyl)benzonitrile was determined to be 130 °C at 4.00 mmHg pressure.

Density:

The density of chemical 3-(bromomethyl)benzonitrile was estimated to be 1.51 ± 0.1 g/cm3.

Particle size distribution (Granulometry):

The particle size distribution of 3-(bromomethyl)benzonitrile was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determined to be in the range of 147 micron to 52 micron.

Vapour pressure:

The estimated vapour pressure of the test substance 3-(bromomethyl)benzonitrile at 25 deg C was 0.657 Pa.

Partition coefficient:

The octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188-41-2) was estimated to be 2.43 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical 3-(bromomethyl)benzonitrile is considered as hydrophilic in nature.

Water solubility:

The estimated water solubility of test substance 3-(bromomethyl)benzonitrile at 25 deg C was 209 mg/l.

Surface tension:

Based on the prediction done by ACD labs, the surface tension for chemical 3-(bromomethyl)benzonitrile was predicted to be 49.5 ± 5.0 dyne/cm.

Flash point:

The flash point of 3-(bromomethyl)benzonitrile was estimated to be 118.0 ± 20.4 °C.

Autoflammability:

3-(bromomethyl)benzonitrile did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that 3-(bromomethyl)benzonitrile is not auto-flammable.

Flammability:

3-(bromomethyl)benzonitrile 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 3-(bromomethyl)benzonitrile is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 3-(bromomethyl)benzonitrile was considered non-flammable for chemical safety assessment.

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 oxidizing properties and hence the classification procedure does not need to be applied.

Additional information

Appearance / physical state / colour:

Based on available data from obtained report, theappearance of 3-(bromomethyl)benzonitrile was observed to be off white colored organic solid crystalline powder compound.

Melting point/ Freezing point:

Based on available data from handbook, the melting point of 3-(bromomethyl)benzonitrile was determined to be 96.5 °C.

Other supporting data from authoritative database Scifinder, also supported the selected key study and exhibited the melting point for 3 -(bromomethyl)benzonitrile as 93 °C, closer to selected key value.

Boiling point:

Based on available data from handbook and authoritative databases Scifinder, the boiling point of 3-(bromomethyl)benzonitrile was determined to be 130 °C at 4.00 mmHg pressure.

Density:

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical 3-(bromomethyl)benzonitrile was estimated to be 1.51 ± 0.1 g/cm3.

Particle size distribution (Granulometry):

The particle size distribution of 3-(bromomethyl)benzonitrile was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determined to be in the range of 147 micron to 52 micron.

Vapour pressure:

Modified Grain method (Mean of Antoine and Modified Grain methods) was used to estimate the vapour pressure of the test substance 3-(bromomethyl)benzonitrile using MPBPVP v1.43 of EPI SUITE.

The estimated vapour pressure of the test substance 3-(bromomethyl)benzonitrile at 25 deg C was 0.657 Pa.

Partition coefficient:

Results of different predicted data for target chemical 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) for partition coefficient endpoint are summarized below.

 

In first predicted data the octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) was estimated to be 2.43 at temperature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68.

 

In another predicted data study the octanol water partition coefficient (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188-41-2) was estimated by using Advanced Chemistry Development /I-lab predictive module and authoritative database Chemspider of Royal Society of Chemistry . Log Pow value estimated to be 2.36 at temperature 25oC.

On the basis of both the studies log Pow value falls in range of 2.36 -2.43 therefore it is concluded that test chemical 3-(bromomethyl)benzonitrile can be considered as hydrophilic in nature.

Water solubility:

WSKOW v1.42 was used to estimate the water solubility of the test substance 3-(bromomethyl)benzonitrile.

The estimated water solubility of the test substance 3-(bromomethyl)benzonitrile at 25 deg C was 209 mg/L.

Based on the estimated value, the test substance 3-(bromomethyl)benzonitrile was considered to be moderately soluble in water.

Surface tension:

Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for 3-(bromomethyl)benzonitrile was predicted to be 49.5 ± 5.0 dyne/cm.

Flash point:

Based on available data from authoritative database Scifinder, the flash point of 3-(bromomethyl)benzonitrile was estimated to be 118.0 ± 20.4 °C. Thus accroding to estimated value the given chemical was not classified as flammable.

Autoflammability:

3-(bromomethyl)benzonitrile did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that 3-(bromomethyl)benzonitrile is not auto-flammable.

Flammability:

3-(bromomethyl)benzonitrile 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 3-(bromomethyl)benzonitrile is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 3-(bromomethyl)benzonitrile was considered non-flammable for chemical safety assessment.

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 oxidizing properties and hence the classification procedure does not need to be applied.