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CAS Number: 108-97-4
SMILES : O(C=CC1(=O))C=C1
CHEM : 4H-PYRAN-4-ONE
MOL FOR: C5 H4 O2
MOL WT : 96.09
------------------------------ 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) = 0.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 166.49 (Adapted Stein & Brown method)
Melting Pt (deg C): -17.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.226 (Modified Grain method)
VP (Pa, 25 deg C) : 30.1 (Modified Grain method)
MP (exp database): 32.5 deg C
BP (exp database): 212.5 deg C
Subcooled liquid VP: 0.263 mm Hg (25 deg C, Mod-Grain method)
: 35.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.051e+004
log Kow used: 0.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4402e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.37E-006 atm-m3/mole (3.42E-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: 3.157E-007 atm-m3/mole (3.199E-002 Pa-m3/mole)
VP: 0.226 mm Hg (source: MPBPVP)
WS: 9.05E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.14 (KowWin est)
Log Kaw used: -3.861 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.001
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3613
Biowin2 (Non-Linear Model) : 0.0964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9557 (weeks )
Biowin4 (Primary Survey Model) : 3.6771 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5702
Biowin6 (MITI Non-Linear Model): 0.6438
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1072
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): 35.1 Pa (0.263 mm Hg)
Log Koa (Koawin est ): 4.001
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.56E-008
Octanol/air (Koa) model: 2.46E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.09E-006
Mackay model : 6.84E-006
Octanol/air (Koa) model: 1.97E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.5600 E-12 cm3/molecule-sec
Half-Life = 0.474 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.689 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
Half-Life = 3.274 Days (at 7E11 mol/cm3)
Half-Life = 78.583 Hrs
Fraction sorbed to airborne particulates (phi):
4.97E-006 (Junge-Pankow, Mackay avg)
1.97E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.336 L/kg (MCI method)
Log Koc: 0.368 (MCI method)
Koc : 12.81 L/kg (Kow method)
Log Koc: 1.108 (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) = -1.5473 days (HL = 0.02836 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.013 (BCF = 0.9716)
Log BAF Arnot-Gobas method (upper trophic) = -0.013 (BAF = 0.9716)
log Kow used: 0.14 (estimated)
Volatilization from Water:
Henry LC: 3.37E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 171.3 hours (7.138 days)
Half-Life from Model Lake : 1951 hours (81.29 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.33 9.94 1000
Water 45.5 360 1000
Soil 53.1 720 1000
Sediment 0.0878 3.24e+003 0
Persistence Time: 345 hr