Hexyl methacrylate

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (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:

hexyl 2-methylprop-2-enoate

EC Number:

205-521-9

Cas Number:

142-09-6

Molecular formula:

C10H18O2

IUPAC Name:

hexyl 2-methylprop-2-enoate

Test material form:

liquid

Details on test material:

SMILES: CCCCCCOC(=O)C(C)=C

Study design

Test substance input data:

Distributions were calculated with the following factors:
CAS Number: 142-09-6
SMILES : O=C(OCCCCCC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, hexyl ester
MOL FOR: C10 H18 O2
MOL WT : 170.25

Physical Property Inputs:
Log Kow (octanol-water): 4.34
Boiling Point (deg C) : 204.00
Melting Point (deg C) : -62.00
Vapor Pressure (mm Hg) : 0.18 (= 0.24 hPa)
Water Solubility (mg/L): 29.9

EPIWIN inputs:
Henry's LC : 0.000597 atm-m3/mole (Henry database)
Soil Koc : 184 (KOCWIN MCI method)

Results and discussion

Percent distribution in media

Other distribution results:

The potential environmental distribution of n-hexyl methacrylate obtained from generic level III fugacity model under two  emission scenarios is shown in the table. 
The results show that if n-hexyl 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-HMA does not have a significant presence in soil or sediment.
Compartment                         Amount %                              
 Release 100% to air     Release 100% to water         
Air                           98.1                       1.91
Water                         1.18                       97.4
Soil                         0.67                        0.01
Sediment                0.01                       0.71

Any other information on results incl. tables

Level III Fugacity Model (Full-Output):

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

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

 Molecular Wt: 170.25

 Henry's LC  : 0.00135 atm-m3/mole (calc VP/Wsol)

 Vapor Press : 0.18 mm Hg  (user-entered)

 Log Kow     : 4.34  (user-entered)

 Soil Koc    : 184  (KOCWIN MCI method)

	Mass Amount (percent)	Half-Life(hr)	Emissions(kg/hr)
Air	98.1	7.1	1000
Water	1.18	208	0
Soil	0.673	416	0
Sediment	0.00862	1.87e+003	0

                               

                                      

	Fugacity(atm)	Reaction(kg/hr)	Advection(kg/hr)	Reaction(percent)	Advection(percent)
Air	1.33e-011	907	92.9	90.7	9.29
Water	4.4e-012	0.371	0 .111	0.0371	0.0111
Soil	5.94e-012	0.106	0	0.0106	0
Sediment	2.99e-012	0.000302	0.0000163	0.0000302	1.63e-06

   

  Persistence Time: 9.47 hr

  Reaction Time:    10.4 hr

  Advection Time:   102 hr

  Percent Reacted:  90.7

  Percent Advected: 9.3

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

     Air:      7.102

     Water:    208.1

     Soil:     416.2

     Sediment: 1873

     Biowin estimate: 3.261  (days-weeks  )

  Advection Times (hr):

     Air:      100

     Water:    1000

     Sediment: 5e+004

Level III Fugacity Model (Full-Output):

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

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

 Molecular Wt: 170.25

 Henry's LC  : 0.00135 atm-m3/mole (calc VP/Wsol)

 Vapor Press : 0.18 mm Hg  (user-entered)

 Log Kow     : 4.34  (user-entered)

 Soil Koc    : 184  (KOCWIN MCI method)

	Mass Amount (percent)	Half-Life(hr)	Emissions(kg/hr)
Air	1.91	7.1	0
Water	97.4	208	1000
Soil	0.0131	416	0
Sediment	0.714	1.87e+003	0

                               

                                        

	Fugacity(atm)	Reaction(kg/hr)	Advection(kg/hr)	Reaction(percent)	Advection(percent)
Air	4.37e-012	297	30.5	29.7	3.05
Water	6.14e-09	517	155	51.7	15.5
Soil	1.95e-012	0.0348	0	0.00348	0
Sediment	4.17e-09	0.421	0.0228	0.0421	0.00228

Persistence Time: 159 hr

  Reaction Time:    196 hr

  Advection Time:   858 hr

  Percent Reacted:  81.4

  Percent Advected: 18.6

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

     Air:      7.102

     Water:    208.1

     Soil:     416.2

     Sediment: 1873

     Biowin estimate: 3.261  (days-weeks  )

  Advection Times (hr):

     Air:      100

     Water:    1000

     Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:

Using a valid modeling method, if n-hexyl  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-HMA does not have a significant presence in soil or sediment.

Executive summary:

Using a valid modeling method, if n-hexyl 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-HMA does not have a significant presence in soil or sediment.