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Diss Factsheets

Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction: QSAR method cited as reliable in the REACH guidance

Data source

Reference
Reference Type:
other: QSAR
Title:
EPI Suite v 4.1/Level III Fugacity Model
Author:
US EPA
Year:
2014
Bibliographic source:
http://epa.gov/oppt/exposure/pubs/episuite.htm

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite v 4.1/Level III Fugacity Model
Release year:
2 011
Media:
other: all

Test material

Constituent 1
Chemical structure
Reference substance name:
Alcohols, C12-14
EC Number:
279-420-3
EC Name:
Alcohols, C12-14
Cas Number:
80206-82-2
Molecular formula:
C13H28O
IUPAC Name:
Alcohols, C12-14
Details on test material:
Chem Name : Alcohols, C12-14 Molecular Wt: 186.34 Henry's LC : 2.22e-005 atm-m3/mole (Henry database) Vapor Press : 0.00181 mm Hg (Mpbpwin program) Liquid VP : 0.00199 mm Hg (super-cooled) Melting Pt : 29.2 deg C (Mpbpwin program) Log Kow : 5.13 (Kowwin program) Soil Koc : 422 (KOCWIN MCI method)

Study design

Test substance input data:
- Parameters as per physicochemical summary data.
- Reaction half-life estimates for:
Air: 14.1
Water: 360
Soil: 720
Sediment: 3240




Environmental properties:
- Environmental compartment sizes and character as per the TGD

Results and discussion

Percent distribution in media

Air (%):
1.34
Water (%):
24.3
Soil (%):
74
Sediment (%):
0.413
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0
Other distribution results:
The figures above represent the first emission scenario shown below

Any other information on results incl. tables

 

Level III Fugacity Model (Full-Output):

=======================================

Chem Name : Alcohols, C12-14

Molecular Wt: 186.34

Henry's LC : 2.22e-005 atm-m3/mole (Henry database)

Vapor Press : 0.00181 mm Hg (Mpbpwin program)

Liquid VP : 0.00199 mm Hg (super-cooled)

Melting Pt : 29.2 deg C (Mpbpwin program)

Log Kow : 5.13 (Kowwin program)

Soil Koc : 422 (KOCWIN MCI method)

  

TABLE 1

 

Mass Amount

(percent)

Half-Life

(hr)

Emissions

 

(kg/hr)

Air

1.34

14.1

1000

 

Water

24.3

360

1000

 

Soil

74

720

1000

 

Sediment

0.413

3.24e+003

0

 

                  

 

TABLE 2A

 

Fugacity

(atm)

Reaction

(kg/hr)

Advection

(kg/hr)

Reaction

(percent)

Advection

(percent)

Air

2.37e-011

889

181

29.6

6.04

Water

1.95e-010

634

329

21.1

11

Soil

6.36e-010

965

0

32.2

0

Sediment

1.5e-010

1.2

0.112

0.0399

0.00373

 

 

Persistence Time: 452 hr

Reaction Time: 545 hr

Advection Time: 2.66e+003 hr

Percent Reacted: 83

Percent Advected: 17

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

Air: 14.11

Water: 360

Soil: 720

Sediment: 3240

Biowin estimate: 3.246 (weeks )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:
Alcohols, C12-14 has no affinity to be in air and sediment. The direct emissions to soil and surface water are significant, therefore Alcohols, C12-14 will be almost exclusively be found in soil and surface water.
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, fugacity coefficient indicates that environmental concentrations in water are predicted to be 1.95e-010 (atm), in air (atm) 2.37e-011 and soil 6.36e-010 (atm) and sediment to be  1.5e-010 (atm).

These are negligible low levels. This can be considered a worse case prediction as it assumes all product is emitted with no emission control systems used.