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CAS Num: 061692-78-2
SMILES : O=C(OCC(=C)C)C(=CC)C
CHEM : 2-Butenoic acid, 2-methyl-, 2-methyl-2-propenyl ester, (Z)-
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 184.43 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.778 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 104 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 170
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 870.09 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.67E-004 atm-m3/mole (4.73E+001 Pa-m3/mole)
Group Method: 5.87E-004 atm-m3/mole (5.95E+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: 9.286E-004 atm-m3/mole (9.409E+001 Pa-m3/mole)
VP: 0.778 mm Hg (source: MPBPVP)
WS: 170 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -1.719 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.799
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8483
Biowin2 (Non-Linear Model) : 0.9926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9986 (weeks )
Biowin4 (Primary Survey Model) : 3.8542 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6663
Biowin6 (MITI Non-Linear Model): 0.7490
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5746
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): 94.4 Pa (0.708 mm Hg)
Log Koa (Koawin est ): 4.799
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.18E-008
Octanol/air (Koa) model: 1.55E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.15E-006
Mackay model : 2.54E-006
Octanol/air (Koa) model: 1.24E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.7174 E-12 cm3/molecule-sec
Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.533 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi):
1.85E-006 (Junge-Pankow, Mackay avg)
1.24E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 88.76 L/kg (MCI method)
Log Koc: 1.948 (MCI method)
Koc : 365.7 L/kg (Kow method)
Log Koc: 2.563 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec
Kb Half-Life at pH 8: 3.917 years
Kb Half-Life at pH 7: 39.173 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.700 (BCF = 50.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6902 days (HL = 0.2041 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.702 (BCF = 50.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.702 (BAF = 50.4)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 0.000587 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.506 hours
Half-Life from Model Lake : 131.5 hours (5.478 days)
Removal In Wastewater Treatment:
Total removal: 25.06 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 5.61 percent
Total to Air: 19.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.583 1.57 1000
Water 31.4 360 1000
Soil 67.8 720 1000
Sediment 0.17 3.24e+003 0
Persistence Time: 238 hr