CAS Number: 501-30-4
SMILES : O1C(CO)=CC(=O)C(O)=C1
CHEM   : 4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)-
MOL FOR: C6 H6 O4 
MOL WT : 142.11
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  -1.25
    Log Kow (Exper. database match) =  -0.64
       Exper. Ref:  KONTOGHIORGHES,GJ (1988)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  322.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000102  (Modified Grain method)
    MP  (exp database):  153.5 deg C
    Subcooled liquid VP: 1.57E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0021 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  9.346e+005
       log Kow used: -0.64 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2522e+005 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 :   2.39E-007  atm-m3/mole  (2.42E-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:  1.537E-013 atm-m3/mole  (1.557E-008 Pa-m3/mole)
      VP:   7.68E-007 mm Hg (source: MPBPVP)
      WS:   9.35E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (exp database)
  Log Kaw used:  -5.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.370
      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)    :   0.7926
   Biowin6 (MITI Non-Linear Model):   0.8381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3314
 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):  0.00209 Pa (1.57E-005 mm Hg)
  Log Koa (Koawin est  ): 4.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  5.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0492 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  4.6E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3790 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.994 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):
      0.076 (Junge-Pankow, Mackay avg)
      4.6E-007 (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    :  0.7132  L/kg (Kow method)
      Log Koc:  -0.147      (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 v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.2027 days (HL = 0.00627 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8979)
       log Kow used: -0.64 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2922  hours   (121.7 days)
    Half-Life from Model Lake : 3.197E+004  hours   (1332 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.391           3.35         1000       
   Water     39.1            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 389 hr