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: 770-48-9
SMILES : CCC(=O)C=Cc1ccco1
CHEM : (E)-1-(furan-2-yl)pent-1-en-3-one
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 1.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.126 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1812
log Kow used: 1.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 586 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 : 1.55E-006 atm-m3/mole (1.57E-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: 1.374E-005 atm-m3/mole (1.392E+000 Pa-m3/mole)
VP: 0.126 mm Hg (source: MPBPVP)
WS: 1.81E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (KowWin est)
Log Kaw used: -4.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.098
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6829
Biowin2 (Non-Linear Model) : 0.6042
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8448 (weeks )
Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4700
Biowin6 (MITI Non-Linear Model): 0.4725
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0427
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): 15.7 Pa (0.118 mm Hg)
Log Koa (Koawin est ): 6.098
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E-007
Octanol/air (Koa) model: 3.08E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.89E-006
Mackay model : 1.53E-005
Octanol/air (Koa) model: 2.46E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.0672 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 96.9072 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.425 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.11E-005 (Junge-Pankow, Mackay avg)
2.46E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 176.6 L/kg (MCI method)
Log Koc: 2.247 (MCI method)
Koc : 148.5 L/kg (Kow method)
Log Koc: 2.172 (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 = 0.919 (BCF = 8.308 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6098 days (HL = 0.2456 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.906 (BCF = 8.05)
Log BAF Arnot-Gobas method (upper trophic) = 0.906 (BAF = 8.05)
log Kow used: 1.90 (estimated)
Volatilization from Water:
Henry LC: 1.55E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 464.2 hours (19.34 days)
Half-Life from Model Lake : 5166 hours (215.3 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.269 2.57 1000
Water 26.7 360 1000
Soil 72.8 720 1000
Sediment 0.232 3.24e+003 0
Persistence Time: 447 hr