This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 108811-61-6
SMILES : CC(=O)C=Cc1ccco1
CHEM : (Z)-4-furan-2-ylbut-3-en-2-one
MOL FOR: C8 H8 O2
MOL WT : 136.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.41
Log Kow (Exper. database match) = 1.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.229 (Modified Grain method)
VP (Pa, 25 deg C) : 30.5 (Modified Grain method)
MP (exp database): 39.5 deg C
BP (exp database): 113 @ 10 mm Hg deg C
Subcooled liquid VP: 0.31 mm Hg (25 deg C, Mod-Grain method)
: 41.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6109
log Kow used: 1.35 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1829.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-006 atm-m3/mole (1.18E-001 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: 6.715E-006 atm-m3/mole (6.804E-001 Pa-m3/mole)
VP: 0.229 mm Hg (source: MPBPVP)
WS: 6.11E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (exp database)
Log Kaw used: -4.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6896
Biowin2 (Non-Linear Model) : 0.6508
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8758 (weeks )
Biowin4 (Primary Survey Model) : 3.6291 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4623
Biowin6 (MITI Non-Linear Model): 0.4664
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0687
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 41.3 Pa (0.31 mm Hg)
Log Koa (Koawin est ): 5.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.26E-008
Octanol/air (Koa) model: 1.15E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.62E-006
Mackay model : 5.81E-006
Octanol/air (Koa) model: 9.19E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.9383 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 95.7783 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.443 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.340 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.21E-006 (Junge-Pankow, Mackay avg)
9.19E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 92.6 L/kg (MCI method)
Log Koc: 1.967 (MCI method)
Koc : 73.69 L/kg (Kow method)
Log Koc: 1.867 (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 = 0.558 (BCF = 3.612 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7665 days (HL = 0.1712 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.466 (BCF = 2.925)
Log BAF Arnot-Gobas method (upper trophic) = 0.466 (BAF = 2.925)
log Kow used: 1.35 (expkow database)
Volatilization from Water:
Henry LC: 1.17E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 585.1 hours (24.38 days)
Half-Life from Model Lake : 6481 hours (270 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.241 2.22 1000
Water 28.5 360 1000
Soil 71.1 720 1000
Sediment 0.158 3.24e+003 0
Persistence Time: 436 hr