Registration Dossier
Registration Dossier
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EC number: 700-213-5 | CAS number: 947753-66-4
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Study period:
- 22-November 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data were generated using a recognized computer model program.
Data source
Reference
- Reference Type:
- other: Computer model program output
- Title:
- EPIWIN STP Fugacity Model, Level III
- Author:
- US EPA
- Year:
- 2 009
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EPIWIN STP Fugacity Model, Level III
- Release year:
- 2 008
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- 2-ethylhexyl (2E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate; 2-ethylhexyl (2Z)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
- EC Number:
- 700-213-5
- Cas Number:
- 947753-66-4
- Molecular formula:
- C25H29N03
- IUPAC Name:
- 2-ethylhexyl (2E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate; 2-ethylhexyl (2Z)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
- Reference substance name:
- Ethyl hexyl methoxycrylene
- IUPAC Name:
- Ethyl hexyl methoxycrylene
- Details on test material:
- No details. Test material information inputted to model program was the SMILES code: c2cc(OC)ccc2C(c1ccccc1)=C(C(#N))C(=O)OCC(CC)CCCC
Constituent 1
Constituent 2
Study design
- Test substance input data:
- - Molar mass: 391.51
- Data temperature: 25 deg C
- Water solubility: 0.0391 mg/l
- Vapour pressure: 0.00266645 Pa
- Soil Koc 2.12e+005
- log Pow: 6.2
- Melting point: 2 Deg C
- Reaction half-life estimates for
- Air: 4.965 hr
- Water: 900 hr
- Soil: 1800 hr
- Sediment: 8100
- Biowin estimate: 2.654 (weeks-months)
Results and discussion
Percent distribution in media
- Air (%):
- 0.15
- Water (%):
- 5.09
- Soil (%):
- 48.6
- Sediment (%):
- 46.1
- Other distribution results:
- STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility
======================================================================
(using 10000 hr Bio P,A,S)
PROPERTIES OF:
-------------
Henry 's law constant (Atm-m3/mol) 0.0002635
Air-water partition coefficient 0.0107764
Octanol-water partition coefficient (Kow) 1.58489E+006
Log Kow 6.2
Biomass to water partition coefficient 316979
Temperature [deg C] 25
Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h):
-Primary tank 0.00 9984.25 10000.00
-Aeration tank 0.00 9984.25 10000.00
-Settling tank 0.00 9984.25 10000.00
STP Overall Chemical Mass Balance:
---------------------------------
g/h mol/h percent
Influent 1.00E+001 2.6E-002 100.00
Primary sludge 5.90E+000 1.5E-002 58.96
Waste sludge 3.30E+000 8.4E-003 32.98
Primary volatilization 1.07E-003 2.7E-006 0.01
Settling volatilization 2.38E-003 6.1E-006 0.02
Aeration off gas 1.22E-002 3.1E-005 0.12
Primary biodegradation 1.73E-002 4.4E-005 0.17
Settling biodegradation 4.21E-003 1.1E-005 0.04
Aeration biodegradation 5.55E-002 1.4E-004 0.56
Final water effluent 7.13E-001 1.8E-003 7.13
Total removal 9.29E+000 2.4E-002 92.87
Total biodegradation 7.70E-002 2.0E-004 0.77
Any other information on results incl. tables
Level III Fugacity Model (Full-Output):
Chem Name : Ethyl hexyl methoxycrylene
Molecular Wt: 391.51
Henry's LC : 0.000264 atm-m3/mole (calc VP/Wsol)
Vapor Press : 2e-005 mm Hg (user-entered)
Log Kow : 6.2 (user-entered)
Soil Koc : 2.12e+005 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.154 4.97 1000
Water 5.09 900 1000
Soil 48.6 1.8e+003 1000
Sediment 46.1 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 4.96e-012 1.16e+003 83.1 38.7 2.77
Water 6.61e-010 211 275 7.05 9.15
Soil 1.93e-011 1.01e+003 0 33.6 0
Sediment 8.22e-010 213 49.7 7.09 1.66
Persistence Time: 1.8e+003 hr
Reaction Time: 2.08e+003 hr
Advection Time: 1.32e+004 hr
Percent Reacted: 86.4
Percent Advected: 13.6
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 4.965
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.654 (weeks-months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
....
Applicant's summary and conclusion
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