CAS Number: 504-31-4
SMILES : O=C1C=CC=CO1
CHEM   : 2H-PYRAN-2-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) =  -0.24
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  204.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.41  (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)
    MP  (exp database):  8.5 deg C
    BP  (exp database):  207.5 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.942e+005
       log Kow used: -0.24 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22347 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.08E-004  atm-m3/mole  (3.12E+001 Pa-m3/mole)
   Group Method:   7.92E-006  atm-m3/mole  (8.02E-001 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:  1.615E-007 atm-m3/mole  (1.636E-002 Pa-m3/mole)
      VP:   0.248 mm Hg (source: MPBPVP)
      WS:   1.94E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -1.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.660
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7948
   Biowin6 (MITI Non-Linear Model):   0.9099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7138
 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  ): 1.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-008 
       Octanol/air (Koa) model:  1.12E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-006 
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  8.98E-010 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7000 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi):
      5.73E-006 (Junge-Pankow, Mackay avg)
      8.98E-010 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  11.8  L/kg (MCI method)
      Log Koc:  1.072       (MCI method)
      Koc    :  5.33  L/kg (Kow method)
      Log Koc:  0.727       (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) = -2.2238 days (HL = 0.005973 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9047)
   Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9047)
       log Kow used: -0.24 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.92E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      73.47  hours   (3.061 days)
    Half-Life from Model Lake :      883.6  hours   (36.82 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.624           4.48         1000       
   Water     39.2            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0913          3.24e+003    0          
     Persistence Time: 363 hr