CAS Number: 491-38-3
SMILES : c1cc2OC=CC(=O)c2cc1
CHEM   : 4H-1-Benzopyran-4-one
MOL FOR: C9 H6 O2 
MOL WT : 146.15
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  1.74
    Log Kow (Exper. database match) =  1.38
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  261.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00728  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.971  (Modified Grain method)
    MP  (exp database):  59 deg C
    Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)
                       : 2.01 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5228
       log Kow used: 1.38 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  359.56 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.07E-007  atm-m3/mole  (8.17E-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:  2.678E-007 atm-m3/mole  (2.713E-002 Pa-m3/mole)
      VP:   0.00728 mm Hg (source: MPBPVP)
      WS:   5.23E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (exp database)
  Log Kaw used:  -4.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.862
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8167
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7956  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6356
   Biowin6 (MITI Non-Linear Model):   0.7311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0934
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 5.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  1.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  1.43E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8829 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.156 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi):
      8.65E-005 (Junge-Pankow, Mackay avg)
      1.43E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  39.33  L/kg (MCI method)
      Log Koc:  1.595       (MCI method)
      Koc    :  87.08  L/kg (Kow method)
      Log Koc:  1.940       (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 = -0.008 (BCF = 0.9827 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4041 days (HL = 0.3943 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.515 (BCF = 3.272)
   Log BAF Arnot-Gobas method (upper trophic) = 0.515 (BAF = 3.272)
       log Kow used: 1.38 (expkow database)
 
 Volatilization from Water:
    Henry LC:  8.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      878.3  hours   (36.6 days)
    Half-Life from Model Lake :       9683  hours   (403.5 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.688           6.57         1000       
   Water     31.8            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 421 hr