Hexahydromethylphthalic anhydride

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

January 23, 2014

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference 1

Reference Type:

other: software

Title:

Unnamed

Year:

2012

Reference 2

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

EPI Suite v4.11

Release year:

2 012

Media:

other: air - water - soil - sediment

Test material

Test material information

Constituent 1

Reference substance name:

4-methylcyclohexane-1,2-dicarboxylic acid

EC Number:

611-560-6

Cas Number:

57567-84-7

Molecular formula:

C9H14O4

IUPAC Name:

4-methylcyclohexane-1,2-dicarboxylic acid

Study design

Test substance input data:

- SMILES: O=C(O)C1C(C(=O)O)CC(C)CC1

- HLC (calc.): 5.29E-12 atm-m3/mole
- Log Kow (exp.): 0.11

Results and discussion

Percent distribution in media

Air (%):

0

Water (%):

80

Soil (%):

19.9

Sediment (%):

0.117

Any other information on results incl. tables

---------------- Level III Fugacity Model (Full-Output) ----------------

 

Compound Being Estimated:

 Chem Name  : 1,2-Cyclohexanedicarboxylic acid, 4-methyl-

 Molecular Wt: 186.21

 Henry's LC : 5.29e-012 atm-m3/mole (user-entered)

 Vapor Press : 1.53e-005 mm Hg (Mpbpwin program)

 Liquid VP  : 0.000153 mm Hg (super-cooled)

 Melting Pt : 126 deg C (Mpbpwin program)

 Log Kow    : 0.11 (user-entered)

 Soil Koc   : 130 (KOCWIN MCI method)

 

	Mass Amount (%)	Half-Life (hr)	Emissions (kg/hr)
Air	0.000159	30.1	1000
Water	19.9	208	1000
Soil	80	416	1000
Sediment	0.117	1870	0

 

 

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (%)	Advection (%)
Air	2.84e-015	0.0501	0.0218	0.00167	0.000726
Water	3.87e-017	907	272	30.2	9.08
Soil	5.05e-016	1820	0	60.7	0
Sediment	2.77e-017	0.594	0.0321	0.0198	0.00107

 

 

Persistence Time	456 hr
Reaction Time	501 hr
Advection Time	5020 hr
Percent Reacted	90.9
Percent Advected	9.08

 

 

Half-Lives (hr) based upon Biowin (Ultimate) and Aopwin
Air	30.12
Water	208.1
Soil	416.2
Sediment	1873
Biowin estimate	3.517 (days-weeks)

 

Advection Times	(hr)
Air	100
Water	1000
Sediment	50000

Applicant's summary and conclusion

Conclusions:

Distribution in environmental compartments was calculated using a Fugacity model according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air - 0%; Water - 19.9%; Soil - 80% and Sediment - 0.117%.
Soil and water were then found to be the major target compartments.

Executive summary:

Distribution in environmental compartments of the degradation product of the substance, 1,2-Cyclohexanedicarboxylic acid, 4-methyl-, has been calculated using a Fugacity model according to Mackay, Level III. Soil and water were found to be the major target compartments.