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CAS Num: 000591-80-0
SMILES : O=C(O)CCC=C
CHEM : 4-Pentenoic acid
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) = 1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 186.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.638 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 85 (Mean VP of Antoine & Grain methods)
MP (exp database): -22.5 deg C
BP (exp database): 188.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.765e+004
log Kow used: 1.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32583 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 : 9.55E-007 atm-m3/mole (9.67E-002 Pa-m3/mole)
Group Method: 2.62E-007 atm-m3/mole (2.66E-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: 4.762E-006 atm-m3/mole (4.825E-001 Pa-m3/mole)
VP: 0.638 mm Hg (source: MPBPVP)
WS: 1.77E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (KowWin est)
Log Kaw used: -4.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.828
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) : 0.7129
Biowin6 (MITI Non-Linear Model): 0.8474
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8543
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): 77.3 Pa (0.58 mm Hg)
Log Koa (Koawin est ): 5.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.88E-008
Octanol/air (Koa) model: 1.65E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.4E-006
Mackay model : 3.1E-006
Octanol/air (Koa) model: 1.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.8304 E-12 cm3/molecule-sec
Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.452 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.25E-006 (Junge-Pankow, Mackay avg)
1.32E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.782 L/kg (MCI method)
Log Koc: 0.680 (MCI method)
Koc : 8.733 L/kg (Kow method)
Log Koc: 0.941 (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) = -0.6310 days (HL = 0.2339 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.531 (BCF = 3.392)
Log BAF Arnot-Gobas method (upper trophic) = 0.531 (BAF = 3.392)
log Kow used: 1.42 (estimated)
Volatilization from Water:
Henry LC: 2.62E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2237 hours (93.21 days)
Half-Life from Model Lake : 2.449E+004 hours (1020 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.07 6.41 1000
Water 39.1 208 1000
Soil 59.8 416 1000
Sediment 0.0747 1.87e+003 0
Persistence Time: 253 hr