3,6,9,12-tetraoxotridecanol

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

not applicable

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Recognised method of fugacity calculations

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

publication

Title:

Multimedia Environmental models, the fugacity approach-second edition

Author:

Mackay D

Year:

2001

Bibliographic source:

Lewis, Boca Raton

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

CEMC model, Trent University, 2004, version 2.80.1

Release year:

2 004

Media:

other: all

Test material

Test material information

Constituent 1

Reference substance name:

Reference substance 001

Constituent 2

Reference substance name:

2-(2-(2-methoxyethoxy)ethoxy)ethanol

EC Number:

203-962-1

EC Name:

2-(2-(2-methoxyethoxy)ethoxy)ethanol

Cas Number:

112-35-6

Molecular formula:

C7H16O4

IUPAC Name:

2-[2-(2-methoxyethoxy)ethoxy]ethanol

Details on test material:

not applicable

Study design

Test substance input data:

- Parameters as per physicochemical summary data, chaper 4.
- Reaction half-life estimates for
- Air: 2.5hr (from AOPWIN)
- Water: 600hr (Based on biodegradation data)
- Soil: 1500hr
- Sediment: 1500hr
- Suspended sediment: 1500hr
- Aerosols: 600hr
- Aquatic biota: 24hr
Assumed emissions: Four simulations as per results below.

Environmental properties:

- Environmental compartment sizes and character as per the TGD

Results and discussion

Percent distribution in media

Air (%):

0

Water (%):

59.2

Soil (%):

40.3

Sediment (%):

0.5

Susp. sediment (%):

0

Biota (%):

0

Aerosol (%):

0

Any other information on results incl. tables

Predictions for various emission scenarios based on realistic worse case inputs

Emission to air (kg/hr	400	1200	0	0
Emission to water (kg/hr)	400	0	1200	0
Emission to soil (kg/hr)	400	0	0	1200
Air concentration (ng/m3)	0.64	1.92	0	~0
Water concentration (ug/l)	93	82	114	82
Soil concentration (ug/kg)	0.18	0.26	0	0.27
Sediment concentration  (ug/kg)	0.13	0.12	0.16	0.12

Applicant's summary and conclusion

Conclusions:

The concentrations in water and sediment are effectively independent of the compartment into which the emissions occur. Concentrations in air and soil depend on what compartment emissions occured to and are quite variable. Only emissions to air contribute to atmospheric concentrations whilst deposition in soil comes approximately 50/50 from direct emissions to soil and indirectly from emissions to air.

Executive summary:

Mackay fugacity modelling (level 3) indicates that, taking into account degradation and using inflow parameters which are consistent with the known production tonnage of this substance in Europe, environmental concentrations in water and soil are predicted to be below 120ug/l and sediment less than 0.16ug/kg. This can be considered a worse case prediction as it assumes all product is emitted with no emission control systems used. Concentrations in water and sediment are insensitive to emission compartment. The presence in air only results from direct emissions to this compartment and soil concentrations only result from direct emission and deposition from air.