CAS Number: 1073-96-7
SMILES : O(C=C(O)C1(=O))C(C)=C1O
CHEM   : 4H-PYRAN-4-ONE, 3,5-DIHYDROXY-2-METHYL-
MOL FOR: C6 H6 O4 
MOL WT : 142.11
------------------------------ 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) =  1.37
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  331.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000203  (Modified Grain method)
    Subcooled liquid VP: 8.92E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00119 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5507
       log Kow used: 1.37 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.17 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.10E-003  atm-m3/mole  (8.21E+002 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:  5.161E-011 atm-m3/mole  (5.229E-006 Pa-m3/mole)
      VP:   1.52E-006 mm Hg (source: MPBPVP)
      WS:   5.51E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -0.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.850
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6568
   Biowin2 (Non-Linear Model)     :   0.3416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1739  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7374
   Biowin6 (MITI Non-Linear Model):   0.7695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2994
 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):  0.00119 Pa (8.92E-006 mm Hg)
  Log Koa (Koawin est  ): 1.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00252 
       Octanol/air (Koa) model:  1.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0835 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  1.39E-009 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3310 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.126 (Junge-Pankow, Mackay avg)
      1.39E-009 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  9.226  L/kg (Kow method)
      Log Koc:  0.965       (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 = 0.573 (BCF = 3.744 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4618 days (HL = 0.03453 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.348 (BCF = 2.228)
   Log BAF Arnot-Gobas method (upper trophic) = 0.348 (BAF = 2.228)
       log Kow used: 1.37 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.0081 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.303  hours
    Half-Life from Model Lake :      114.2  hours   (4.757 days)
 
 Removal In Wastewater Treatment:
    Total removal:              76.18  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.68  percent
    Total to Air:               75.47  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.84            3.15         1000       
   Water     86.6            360          1000       
   Soil      8.41            720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 72.7 hr