Octyl methacrylate

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

A Mackay level III distribution was calculated using the EPI Suite ver. 4.10 (US-EPA, 2008)

Release year:

2 008

Media:

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

Test material

Test material information

Constituent 1

Reference substance name:

Octyl methacrylate

EC Number:

218-465-5

EC Name:

Octyl methacrylate

Cas Number:

2157-01-9

Molecular formula:

C12H22O2

IUPAC Name:

octyl 2-methylprop-2-enoate

Test material form:

liquid

Details on test material:

SMILES: CCCCCCCCOC(=O)C(C)=C

Study design

Test substance input data:

Distributions were calculated with the following factors:
CAS Number: 2157-01-9
SMILES : O=C(OCCCCCCCC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, octyl ester
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:
Log Kow (octanol-water): 5.24
Boiling Point (deg C) : 232.90
Melting Point (deg C) : -20.00
Vapor Pressure (mm Hg) : 0.03
Water Solubility (mg/L): 5.3
Henry LC (atm-m3/mole) : ------

Results and discussion

Percent distribution in media

Other distribution results:

The potential environmental distribution of n-octyl methacrylate obtained from generic level III fugacity model under two  emission scenarios is shown in the table. 
The results show that if n-octyl methacrylate is released mainly into air, it mainly remains in the air. And if it is released into water, it also mainly remains in the water. n-OMA does not have a significant presence in soil or sediment.
Compartment | Amount %                              
| | Release 100% to air | Release 100% to water         
Air | 97.2 | 1.77
Water | 1.37 | 96.0
Soil | 1.43 | 0.026
Sediment | 0.0316 | 2.21

Any other information on results incl. tables

Level III Fugacity Model (Full-Output): air

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

 Chem Name   : 2-Propenoic acid, 2-methyl-, octyl ester

 Molecular Wt: 198.31

 Henry's LC  : 0.00148 atm-m3/mole (calc VP/Wsol)

 Vapor Press : 0.03 mm Hg  (user-entered)

 Log Kow     : 5.24  (user-entered)

 Soil Koc    : 610  (KOCWIN MCI method)

	Mass Amount (percent)	Half-Life(hr)	Emissions(kg/hr)
Air	97.2	6.59	1000
Water	1.37	360	0
Soil	1.43	720	0
Sediment	0.0316	3.24e+003	0

                               

                                      

	Fugacity(atm)	Reaction(kg/hr)	Advection(kg/hr)	Reaction(percent)	Advection(percent)
Air	1.07e-011	913	86.8	91.3	8.68
Water	4.52e-012	0.236	0 .123	0.0236	0.0123
Soil	5.53e-012	0.123	0	0.0123	0
Sediment	3.36e-012	0.000604	5.64e-005	6.04e-005	5.64e-06

 

  Persistence Time: 8.93 hr

  Reaction Time:    9.78 hr

  Advection Time:   103 hr

  Percent Reacted:  91.3

  Percent Advected: 8.69

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

     Air:      6.587

     Water:    360

     Soil:     720

     Sediment: 3240

     Biowin estimate: 3.199  (weeks       )

  Advection Times (hr):

     Air:      100

     Water:    1000

     Sediment: 5e+004

Level III Fugacity Model (Full-Output): water

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

 Chem Name   : 2-Propenoic acid, 2-methyl-, octyl ester

 Molecular Wt: 198.31

 Henry's LC  : 0.00148 atm-m3/mole (calc VP/Wsol)

 Vapor Press : 0.03 mm Hg  (user-entered)

 Log Kow     : 5.24  (user-entered)

 Soil Koc    : 610  (KOCWIN MCI method)

	Mass Amount (percent)	Half-Life(hr)	Emissions(kg/hr)
Air	1.77	6.59	0
Water	96.0	360	1000
Soil	0.026	720	0
Sediment	2.21	3.24e+003	0

                               

                                        

	Fugacity(atm)	Reaction(kg/hr)	Advection(kg/hr)	Reaction(percent)	Advection(percent)
Air	4.49e-012	384	36.5	38.4	3.65
Water	7.3e-09	381	198	38.1	19.8
Soil	1.48e-012	0.0516	0	0.00516	0
Sediment	5.42e-09	0.974	0.091	0.0974	0.0091

  Persistence Time: 206 hr

  Reaction Time:    269 hr

  Advection Time:   879 hr

  Percent Reacted:  76.6

  Percent Advected: 23.4

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

     Air:      6.587

     Water:    360

     Soil:     720

     Sediment: 3240

     Biowin estimate: 3.199  (weeks       )

  Advection Times (hr):

     Air:      100

     Water:    1000

     Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:

Using a valid modeling method, if n-octyl  methacrylate is released mainly into air, it mainly remains in the air; if it is released into water, it  mainly remains in the water. n-OMA does not have a significant presence in soil or sediment.

Executive summary:

Using a valid modeling method, if n-octyl methacrylate is released mainly into air, it mainly remains in the air; if it is released into water, it mainly remains in the water. n-OMA does not have a significant presence in soil or sediment.