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CAS Num: 000080-59-1
SMILES : O=C(O)C(=CC)C
CHEM : 2-Butenoic acid, 2-methyl-, (E)-
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = 1.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 188.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.448 (Modified Grain method)
VP (Pa, 25 deg C) : 59.7 (Modified Grain method)
MP (exp database): 45.5 deg C
BP (exp database): 185 deg C
VP (exp database): 1.33E-01 mm Hg (1.77E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.212 mm Hg (25 deg C, exp database VP )
: 28.3 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.845e+004
log Kow used: 1.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22010 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.09E-007 atm-m3/mole (7.19E-002 Pa-m3/mole)
Group Method: 7.22E-007 atm-m3/mole (7.31E-002 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: 3.199E-006 atm-m3/mole (3.241E-001 Pa-m3/mole)
VP: 0.448 mm Hg (source: MPBPVP)
WS: 1.85E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.40 (KowWin est)
Log Kaw used: -4.538 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7726
Biowin2 (Non-Linear Model) : 0.9029
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3425 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0889 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6025
Biowin6 (MITI Non-Linear Model): 0.6979
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7902
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): 28.3 Pa (0.212 mm Hg)
Log Koa (Koawin est ): 5.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-007
Octanol/air (Koa) model: 2.13E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.83E-006
Mackay model : 8.49E-006
Octanol/air (Koa) model: 1.7E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.2070 E-12 cm3/molecule-sec
Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.113 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
6.16E-006 (Junge-Pankow, Mackay avg)
1.7E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.296 L/kg (MCI method)
Log Koc: 0.633 (MCI method)
Koc : 8.513 L/kg (Kow method)
Log Koc: 0.930 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3938 days (HL = 0.4039 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.531 (BCF = 3.394)
Log BAF Arnot-Gobas method (upper trophic) = 0.531 (BAF = 3.394)
log Kow used: 1.40 (estimated)
Volatilization from Water:
Henry LC: 7.22E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 812.4 hours (33.85 days)
Half-Life from Model Lake : 8947 hours (372.8 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.517 2.56 1000
Water 40.7 208 1000
Soil 58.7 416 1000
Sediment 0.077 1.87e+003 0
Persistence Time: 239 hr