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Environmental fate & pathways

Distribution modelling

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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-referenceopen allclose all
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.

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.

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.

Data source

Materials and methods

Test material

Constituent 1
Chemical structure
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.

Applicant's summary and conclusion