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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

Constituent 1
Chemical structure
Reference substance name:
Hexyl methacrylate
EC Number:
205-521-9
EC Name:
Hexyl methacrylate
Cas Number:
142-09-6
Molecular formula:
C10H18O2
IUPAC Name:
hexyl methacrylate
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.