CAS Number: 108-28-1
SMILES : C=C1C=CC(=O)O1
CHEM   : Protoanemonin
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) =  -0.11
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  195.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.462  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  61.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  45 @ 1.5 mm Hg deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.49e+005
       log Kow used: -0.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1989)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17177 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:   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:  3.920E-007 atm-m3/mole  (3.972E-002 Pa-m3/mole)
      VP:   0.462 mm Hg (source: MPBPVP)
      WS:   1.49E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -1.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.790
      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):  56.1 Pa (0.421 mm Hg)
  Log Koa (Koawin est  ): 1.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-008 
       Octanol/air (Koa) model:  1.51E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.28E-006 
       Octanol/air (Koa) model:  1.21E-009 
 
 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):
      3.1E-006 (Junge-Pankow, Mackay avg)
      1.21E-009 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10.39  L/kg (MCI method)
      Log Koc:  1.017       (MCI method)
      Koc    :  6.29  L/kg (Kow method)
      Log Koc:  0.799       (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) = -2.1824 days (HL = 0.00657 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9102)
   Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9102)
       log Kow used: -0.11 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.864  hours
    Half-Life from Model Lake :      113.4  hours   (4.726 days)
 
 Removal In Wastewater Treatment:
    Total removal:              14.13  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               12.48  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.25            4.48         1000       
   Water     48.4            360          1000       
   Soil      49.3            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 179 hr