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CAS Number: 84060-80-0
SMILES : CCC=CCCOC(=O)C(=CC)C
CHEM : [(Z)-hex-3-enyl] (Z)-2-methylbut-2-enoate
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0572 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.63 (Mean VP of Antoine & Grain methods)
MP (exp database): <25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 23.73
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 112.82 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.24E-004 atm-m3/mole (8.34E+001 Pa-m3/mole)
Group Method: 4.06E-004 atm-m3/mole (4.11E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.781E-004 atm-m3/mole (5.857E+001 Pa-m3/mole)
VP: 0.0572 mm Hg (source: MPBPVP)
WS: 23.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -1.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.403
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9434
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2349 (weeks )
Biowin4 (Primary Survey Model) : 4.0828 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6817
Biowin6 (MITI Non-Linear Model): 0.7581
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3089
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.27 Pa (0.0545 mm Hg)
Log Koa (Koawin est ): 5.403
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.13E-007
Octanol/air (Koa) model: 6.21E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.49E-005
Mackay model : 3.3E-005
Octanol/air (Koa) model: 4.97E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.1752 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 98.7752 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.408 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.299 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
2.4E-005 (Junge-Pankow, Mackay avg)
4.97E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 350.5 L/kg (MCI method)
Log Koc: 2.545 (MCI method)
Koc : 1080 L/kg (Kow method)
Log Koc: 3.033 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.522E-003 L/mol-sec
Kb Half-Life at pH 8: 14.428 years
Kb Half-Life at pH 7: 144.275 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.259 (BCF = 181.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4192 days (HL = 0.3809 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.136 (BCF = 136.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.136 (BAF = 136.9)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.324 hours
Half-Life from Model Lake : 149.5 hours (6.228 days)
Removal In Wastewater Treatment:
Total removal: 36.74 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 25.07 percent
Total to Air: 11.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.183 0.912 1000
Water 21.2 360 1000
Soil 78.3 720 1000
Sediment 0.313 3.24e+003 0
Persistence Time: 359 hr