Oxirane, reaction products with ammonia, distn. residues

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Justification for type of information:

REPORTING FORMAT FOR THE ANALOGUE APPROACH
See attached justification document '68953-70-8_ReadAcrossJustification_July2017'.

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
See attached justification document (see above).

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
See attached justification document (see above)'.

3. ANALOGUE APPROACH JUSTIFICATION
See attached justification document (see above)'.

4. DATA MATRIX
See attached justification document (see above).

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

read-across source

Reference

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

1. SOFTWARE
see Mackay, D. 2001. "Multimedia Environmental Models: The Fugacity Approach - Second Edition", Lewis Publishers, Boca Raton, pp. 1-261.

2. MODEL (incl. version number)
Mackay Level I v3.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- molar mass
- temperature
- water solubility
- vapor pressure
- melting point
- log kow

4. SCIENTIFIC VALIDITY OF THE MODEL
For details see Mackay, D. (2001); Mackay et al. (1996)

5. APPLICABILITY DOMAIN
For details see Mackay, D. (2001); Mackay et al. (1996)

6. ADEQUACY OF THE RESULT
A Level I calculation is not required under REACh but gives a general impression of the likely media into which a chemical will tend to partition and an indication of relative concentrations in each medium.

Model:

calculation according to Mackay, Level I

Calculation programme:

Level I Version 3.0

Release year:

2 004

Media:

air - biota - sediment(s) - soil - water

Test substance input data:

The following physicochemical properties of the substance were used to calculate the distribution:
molecular mass: 149.19 g/mol
data temperature: 20 °C
log Kow: -2.3 (1)
watersolubility: 1E+06 g/m³ (2)
vapour pressure: 0.0000282 Pa (3)
melting point: 20.5 °C (4)

source:
(1) @25°C, pH7.1; BASF AG, 1991; report no.: 90P03095.03
(2) @20°C; BASF AG, 1985; report no.: BRU 85.223
(3) @21°C; Knovel DIPPR, 2008
(4) @1013.25 hPa; HSDB, 2006

Environmental properties:

Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.21
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

Water (%):

100

Over time, the substance will preferentially distribute into the compartment water (100%).

However, since the substance will be ionized under environmentally relevant conditions, the distribution into water may still be underestimated.

Cross-reference 2

Reason / purpose for cross-reference:

read-across source

Reference

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

1. SOFTWARE
see Mackay, D. 2001. "Multimedia Environmental Models: The Fugacity Approach - Second Edition", Lewis Publishers, Boca Raton, pp. 1-261.

2. MODEL (incl. version number)
Mackay Level I v3.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- molar mass
- temperature
- water solubility
- vapor pressure
- melting point
- log kow

4. SCIENTIFIC VALIDITY OF THE MODEL
For details see Mackay, D. (2001); Mackay et al. (1996)

5. APPLICABILITY DOMAIN
For details see Mackay, D. (2001); Mackay et al. (1996)

6. ADEQUACY OF THE RESULT
A Level I calculation is not required under REACh but gives a general impression of the likely media into which a chemical will tend to partition and an indication of relative concentrations in each medium.

Model:

calculation according to Mackay, Level I

Calculation programme:

Level I Version 3.0

Release year:

2 004

Media:

air - biota - sediment(s) - soil - water

Test substance input data:

The following physicochemical properties of the substance were used to calculate the distribution:
molecular mass: 193.25 g/mol
data temperature: 25 °C
log Kow: -2.75 (1)
water solubility: 1E+06 g/m³ (1)
vapour pressure: 2.66e-5 Pa (1)
melting point: 108 °C (1)

source:
(1) estimated data, EPI Suite v4.11

Environmental properties:

Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

Water (%):

100

Over time, the substance will preferentially distribute into the compartment water (100%).

However, since the substance will be ionized under environmentally relevant conditions, the distribution into water may still be underestimated.

Cross-reference 3

Reason / purpose for cross-reference:

read-across source

Reference

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Remarks:

The log Kow used for the model calculation had to be modified for the substance as it was outside the allowed range. However, the influence on the result will be neglectable as a maximum distribution of the substance into water (100%) is already reached.

Justification for type of information:

1. SOFTWARE
see Mackay, D. 2001. "Multimedia Environmental Models: The Fugacity Approach - Second Edition", Lewis Publishers, Boca Raton, pp. 1-261.

2. MODEL (incl. version number)
Mackay Level I v3.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- molar mass
- temperature
- water solubility
- vapor pressure
- melting point
- log kow

4. SCIENTIFIC VALIDITY OF THE MODEL
For details see Mackay, D. (2001); Mackay et al. (1996)

5. APPLICABILITY DOMAIN
For details see Mackay, D. (2001); Mackay et al. (1996)

6. ADEQUACY OF THE RESULT
A Level I calculation is not required under REACh but gives a general impression of the likely media into which a chemical will tend to partition and an indication of relative concentrations in each medium.

Model:

calculation according to Mackay, Level I

Calculation programme:

Level I Version 3.0

Release year:

2 004

Media:

air - biota - sediment(s) - soil - water

Test substance input data:

The following physicochemical properties of the substance were used to calculate the distribution:
molecular mass: 280.37 g/mol
data temperature: 25 °C
log Kow: -3 (The log Kow was modified from -4.03 (calculated, KOWWIN v1.68, see IUCLID Ch. 4.7) to -3.0 as the lowest allowable entry is -3 according to the model.)
water solubility: 1E+06 g/m³ (1)
vapour pressure: 3.01E-9 Pa (1)
melting point: 176 °C (1)

source:
(1) estimated data, EPI Suite v4.11

Environmental properties:

Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

Water (%):

100

Over time, the substance will preferentially distribute into the compartment water (100%).

However, since the substance will be ionized under environmentally relevant conditions, the distribution into water may still be underestimated.

Materials and methods

Test material

Test material information

Constituent 1

Reference substance name:

Oxirane, reaction products with ammonia, distn. residues

EC Number:

273-224-1

EC Name:

Oxirane, reaction products with ammonia, distn. residues

Cas Number:

68953-70-8

Molecular formula:

C2H7NO

IUPAC Name:

Oxirane, reaction products with ammonia, distn. residues

Results and discussion

Percent distribution in media

Water (%):

100

Any other information on results incl. tables

Over time, all three main constituents of AMIX TE will preferentially distribute into the compartment water (100%).

However, since the main constituents of AMIX TE will be ionized under environmentally relevant conditions, the distribution into water may still be underestimated.