Nitromethane

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Generally accepted estimation method

Data source

Reference

Reference Type:

other: Level I Fugacity Model

Title:

Test: Prediction of Equilibrium Environmental Distribution Method: Level I Fugacity Model

Author:

Mackay, D.

Year:

1999

Bibliographic source:

Level I model version 2.11, Obtained from the Canadian Environmental Modeling Centre, Trent University, Peterborough, Ontario, Canada.

Materials and methods

Model:

calculation according to Mackay, Level I

Calculation programme:

Prediction of Equilibrium Environmental Distribution Method: Level I Fugacity Model

Release year:

2 003

Test material

Test material information

Constituent 1

Reference substance name:

Nitromethane

EC Number:

200-876-6

EC Name:

Nitromethane

Cas Number:

75-52-5

Molecular formula:

CH3NO2

IUPAC Name:

nitromethane

Details on test material:

No additional information available.

Study design

Test substance input data:

Input Parameters for Level I Model:
Property Value Source
Data Temperature (°C) 25 Default environmental temperature
Chemical Type 1 indicates chemical can partition into all environmental compartments
Molecular Mass (g/mol) 61 Calculated from molecular structure
Water Solubility (g/m3) 110,000 Measured value
Vapor Pressure @ 25°C 4750 Pa Measured value
Melting Point ( C) -28.6 Measured value
Henry's Law Constant 2.6(Pa*m3/mole) Calculated by Level I model [2]
Log Kow -0.35 Measured value
Simulated Emission (kg) 100,000 Level I default value [2]
Simulated Environment Default Level I environment [2]

Environmental properties:

No additional information available.

Results and discussion

Percent distribution in media

Air (%):

34.5

Water (%):

65.5

Soil (%):

0.1

Sediment (%):

0.1

Other distribution results:

Soil and sediment values are <0.1%. No additional information availble.

Any other information on results incl. tables

Level I: Predicted equilibrium distribution among air, water, soil, and sediments
Emission Scenario:  100,000 kg total emissions         

Percentage and amount distributed to
Air	Water	Soil	Sediment
34.5%	65.5%	<0.1%	<0.1%
3.4 x 10^4 kg	6.5 x 10^4 kg	26 kg	1 kg

                     
This substance has high water solubility, moderate vapor pressure, and low log Kow. In the absence of advective and reactive processes, these physical properties dictate that the substance will be distributed primarily among the air and water compartments at equilibrium. The substance has a low potential for adsorption to soil or sediments, and moderate potential to volatilize from water.

Applicant's summary and conclusion

Conclusions:

This substance has high water solubility, moderate vapor pressure, and low log Kow. In the absence of advective and reactive processes, these physical properties dictate that the substance will be distributed primarily among the air and water compartments at equilibrium. The substance has a low potential for adsorption to soil or sediments, and moderate potential to volatilize from water.

Executive summary:

Mackay Level I predicted equilibrium distribution among air, water, soil, and sediments was examined. This substance has high water solubility, moderate vapor pressure, and low log Kow. In the absence of advective and reactive processes, these physical properties dictate that the substance will be distributed primarily among the air and water compartments at equilibrium. The substance has a low potential for adsorption to soil or sediments, and moderate potential to volatilize from water.