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Registration Dossier
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EC number: 205-521-9 | CAS number: 142-09-6
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:
- 2 017
- 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
- 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
Constituent 1
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.
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