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CAS Number: 760-93-0
SMILES : O=C(OC(=O)C(=C)C)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, anhydride
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 132.77 (Adapted Stein & Brown method)
Melting Pt (deg C): -64.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.83 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.18E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 89 @ 5 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6518
log Kow used: 1.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18164 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.44E-005 atm-m3/mole (2.47E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.748E-004 atm-m3/mole (2.785E+001 Pa-m3/mole)
VP: 8.83 mm Hg (source: MPBPVP)
WS: 6.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (KowWin est)
Log Kaw used: -3.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.231
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6742
Biowin2 (Non-Linear Model) : 0.6941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8585 (weeks )
Biowin4 (Primary Survey Model) : 3.6253 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2791
Biowin6 (MITI Non-Linear Model): 0.1453
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3828
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.09E+003 Pa (8.16 mm Hg)
Log Koa (Koawin est ): 4.231
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76E-009
Octanol/air (Koa) model: 4.18E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.96E-008
Mackay model : 2.21E-007
Octanol/air (Koa) model: 3.34E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.2520 E-12 cm3/molecule-sec
Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.541 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
1.6E-007 (Junge-Pankow, Mackay avg)
3.34E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 14.02 L/kg (Kow method)
Log Koc: 1.147 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.833E+001 L/mol-sec
Kb Half-Life at pH 8: 2.817 hours
Kb Half-Life at pH 7: 1.174 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.476 (BCF = 2.994 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6698 days (HL = 0.2139 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.394 (BCF = 2.479)
Log BAF Arnot-Gobas method (upper trophic) = 0.394 (BAF = 2.479)
log Kow used: 1.23 (estimated)
Volatilization from Water:
Henry LC: 2.44E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.06 hours (1.294 days)
Half-Life from Model Lake : 443 hours (18.46 days)
Removal In Wastewater Treatment:
Total removal: 3.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 1.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.755 4.47 1000
Water 40.4 360 1000
Soil 58.7 720 1000
Sediment 0.091 3.24e+003 0
Persistence Time: 334 hr