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CAS Num: 004208-49-5
SMILES : O=C(OCC=C)c(occ1)c1
CHEM : 2-Furancarboxylic acid, 2-propenyl ester
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ 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) = 1.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 199.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.248 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 33 (Mean VP of Antoine & Grain methods)
BP (exp database): 207.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2172
log Kow used: 1.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3722.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.55E-005 atm-m3/mole (4.61E+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: 2.286E-005 atm-m3/mole (2.316E+000 Pa-m3/mole)
VP: 0.248 mm Hg (source: MPBPVP)
WS: 2.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (KowWin est)
Log Kaw used: -2.730 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8493
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0031 (weeks )
Biowin4 (Primary Survey Model) : 3.8572 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6959
Biowin6 (MITI Non-Linear Model): 0.8107
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5271
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): 30.4 Pa (0.228 mm Hg)
Log Koa (Koawin est ): 4.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-008
Octanol/air (Koa) model: 8.32E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.56E-006
Mackay model : 7.89E-006
Octanol/air (Koa) model: 6.65E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.8867 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.139 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
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.73E-006 (Junge-Pankow, Mackay avg)
6.65E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 122.4 L/kg (MCI method)
Log Koc: 2.088 (MCI method)
Koc : 71.64 L/kg (Kow method)
Log Koc: 1.855 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.839E-001 L/mol-sec
Kb Half-Life at pH 8: 28.261 days
Kb Half-Life at pH 7: 282.607 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.852 (BCF = 7.112 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3730 days (HL = 0.04237 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.634 (BCF = 4.307)
Log BAF Arnot-Gobas method (upper trophic) = 0.634 (BAF = 4.307)
log Kow used: 1.80 (estimated)
Volatilization from Water:
Henry LC: 4.55E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.13 hours
Half-Life from Model Lake : 290.3 hours (12.1 days)
Removal In Wastewater Treatment:
Total removal: 4.45 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 2.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.64 4.93 1000
Water 26.2 360 1000
Soil 73 720 1000
Sediment 0.176 3.24e+003 0
Persistence Time: 411 hr