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CAS Num: 003724-65-0
SMILES : O=C(O)C=CC
CHEM : 2-Butenoic acid
MOL FOR: C4 H6 O2
MOL WT : 86.09
------------------------------ 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) = 0.85
Log Kow (Exper. database match) = 0.72
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 173.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.248 (Modified Grain method)
VP (Pa, 25 deg C) : 33 (Modified Grain method)
MP (exp database): 72 deg C
BP (exp database): 185 deg C
VP (exp database): 3.25E-01 mm Hg (4.33E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.948 mm Hg (25 deg C, exp database VP )
: 126 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.662e+004
log Kow used: 0.72 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9.4e+004 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 8.6e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39659 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 : 4.53E-007 atm-m3/mole (4.59E-002 Pa-m3/mole)
Group Method: 1.14E-007 atm-m3/mole (1.16E-002 Pa-m3/mole)
Exper Database: 6.66E-08 atm-m3/mole (6.75E-003 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: 3.666E-007 atm-m3/mole (3.715E-002 Pa-m3/mole)
VP: 0.248 mm Hg (source: MPBPVP)
WS: 7.66E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.72 (exp database)
Log Kaw used: -5.565 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.285
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7793
Biowin2 (Non-Linear Model) : 0.9190
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3735 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1091 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6500
Biowin6 (MITI Non-Linear Model): 0.7775
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7962
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): 126 Pa (0.948 mm Hg)
Log Koa (Koawin est ): 6.285
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E-008
Octanol/air (Koa) model: 4.73E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.57E-007
Mackay model : 1.9E-006
Octanol/air (Koa) model: 3.79E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.3960 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 23.0560 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 6.293 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 5.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.38E-006 (Junge-Pankow, Mackay avg)
3.79E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.624 L/kg (MCI method)
Log Koc: 0.419 (MCI method)
Koc : 3.581 L/kg (Kow method)
Log Koc: 0.554 (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) = -0.7134 days (HL = 0.1934 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.142 (BCF = 1.387)
Log BAF Arnot-Gobas method (upper trophic) = 0.142 (BAF = 1.387)
log Kow used: 0.72 (expkow database)
Volatilization from Water:
Henry LC: 6.66E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8158 hours (339.9 days)
Half-Life from Model Lake : 8.907E+004 hours (3711 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 9.99 1000
Water 37.3 208 1000
Soil 61.7 416 1000
Sediment 0.0682 1.87e+003 0
Persistence Time: 290 hr