CAS Number: 52704-36-6
SMILES : CC(=O)C(O)=CC
CHEM   : 
MOL FOR: C5 H8 O2 
MOL WT : 100.12
------------------------------ 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) =  0.85
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  195.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0988  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  13.2  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.183e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  493.61 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.07E-005  atm-m3/mole  (5.14E+000 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:  5.962E-007 atm-m3/mole  (6.041E-002 Pa-m3/mole)
      VP:   0.0988 mm Hg (source: MPBPVP)
      WS:   2.18E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -2.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.533
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8654
   Biowin2 (Non-Linear Model)     :   0.9048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1154  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7002
   Biowin6 (MITI Non-Linear Model):   0.8235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3443
 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):  11.8 Pa (0.0884 mm Hg)
  Log Koa (Koawin est  ): 3.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-007 
       Octanol/air (Koa) model:  8.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.19E-006 
       Mackay model           :  2.04E-005 
       Octanol/air (Koa) model:  6.7E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5880 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi):
      1.48E-005 (Junge-Pankow, Mackay avg)
      6.7E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1  L/kg (MCI method)
      Log Koc:  0.000       (MCI method)
      Koc    :  15.12  L/kg (Kow method)
      Log Koc:  1.179       (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) = -1.1842 days (HL = 0.06544 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.157 (BCF = 1.434)
   Log BAF Arnot-Gobas method (upper trophic) = 0.157 (BAF = 1.434)
       log Kow used: 0.85 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.58  hours
    Half-Life from Model Lake :      221.1  hours   (9.212 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                2.65  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.623           2.39         1000       
   Water     49.2            360          1000       
   Soil      50.1            720          1000       
   Sediment  0.0921          3.24e+003    0          
     Persistence Time: 264 hr