CAS Number: 1760-27-6
SMILES : O(C(=O)C=C1)c(c1cc2)c(cc3C(=C)C)c2o3
CHEM   : 2H-FURO[2,3-H]-1-BENZOPYRAN-2-ONE, 8-(1-METHYLETHENYL)-
MOL FOR: C14 H10 O3 
MOL WT : 226.23
------------------------------ 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) =  3.51
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  379.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000363  (Modified Grain method)
    Subcooled liquid VP: 2.58E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00344 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  32.2
       log Kow used: 3.51 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.81 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.44E-007  atm-m3/mole  (5.51E-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:  2.514E-008 atm-m3/mole  (2.548E-003 Pa-m3/mole)
      VP:   2.72E-006 mm Hg (source: MPBPVP)
      WS:   32.2 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -4.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.163
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8394  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7503  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4327
   Biowin6 (MITI Non-Linear Model):   0.2563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3480
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  3.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.00285 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5112 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec
      Half-Life =     0.073 Days (at 7E11 mol/cm3)
      Half-Life =      1.746 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.0479 (Junge-Pankow, Mackay avg)
      0.00285 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3551  L/kg (MCI method)
      Log Koc:  3.550       (MCI method)
      Koc    :  632.4  L/kg (Kow method)
      Log Koc:  2.801       (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 = 1.981 (BCF = 95.82 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6473 days (HL = 0.2253 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.871 (BCF = 74.22)
   Log BAF Arnot-Gobas method (upper trophic) = 1.871 (BAF = 74.22)
       log Kow used: 3.51 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1620  hours   (67.51 days)
    Half-Life from Model Lake :  1.78E+004  hours   (741.8 days)
 
 Removal In Wastewater Treatment:
    Total removal:              13.29  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.07  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           1.08         1000       
   Water     23.9            360          1000       
   Soil      73.3            720          1000       
   Sediment  2.66            3.24e+003    0          
     Persistence Time: 474 hr