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CAS Number: 79-10-7
SMILES : O=C(O)C=C
CHEM : 2-Propenoic acid
MOL FOR: C3 H4 O2
MOL WT : 72.06
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.44
Log Kow (Exper. database match) = 0.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 143.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.02 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 802 (Mean VP of Antoine & Grain methods)
MP (exp database): 13.5 deg C
BP (exp database): 141.2 deg C
VP (exp database): 3.97E+00 mm Hg (5.29E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.68e+005
log Kow used: 0.35 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53468 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 : 2.89E-007 atm-m3/mole (2.93E-002 Pa-m3/mole)
Group Method: 1.17E-007 atm-m3/mole (1.19E-002 Pa-m3/mole)
Exper Database: 3.70E-07 atm-m3/mole (3.75E-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: 3.398E-006 atm-m3/mole (3.443E-001 Pa-m3/mole)
VP: 6.02 mm Hg (source: MPBPVP)
WS: 1.68E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.35 (exp database)
Log Kaw used: -4.820 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.170
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7859
Biowin2 (Non-Linear Model) : 0.9327
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4045 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1293 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6975
Biowin6 (MITI Non-Linear Model): 0.8410
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8023
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): 529 Pa (3.97 mm Hg)
Log Koa (Koawin est ): 5.170
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.67E-009
Octanol/air (Koa) model: 3.63E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.05E-007
Mackay model : 4.53E-007
Octanol/air (Koa) model: 2.9E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.7250 E-12 cm3/molecule-sec
Half-Life = 1.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.198 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
3.29E-007 (Junge-Pankow, Mackay avg)
2.9E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.44 L/kg (MCI method)
Log Koc: 0.158 (MCI method)
Koc : 2.235 L/kg (Kow method)
Log Koc: 0.349 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9375 days (HL = 0.1155 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.037 (BCF = 1.089)
Log BAF Arnot-Gobas method (upper trophic) = 0.037 (BAF = 1.089)
log Kow used: 0.35 (expkow database)
Volatilization from Water:
Henry LC: 3.7E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1344 hours (56.01 days)
Half-Life from Model Lake : 1.473E+004 hours (613.9 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.8 22.6 1000
Water 40 208 1000
Soil 57.1 416 1000
Sediment 0.0714 1.87e+003 0
Persistence Time: 262 hr