CAS Number: 81-81-2
SMILES : c1ccc2C(O)=C(C(c3ccccc3)CC(=O)C)C(=O)Oc2c1
CHEM   : 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-
MOL FOR: C19 H16 O4 
MOL WT : 308.34
------------------------------ 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) =  2.23
    Log Kow (Exper. database match) =  2.70
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  494.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.49E-009  (Modified Grain method)
    MP  (exp database):  161 deg C
    VP  (exp database):  1.16E-07 mm Hg (1.55E-005 Pa) at 21 deg C
    Subcooled liquid VP: 2.57E-006 mm Hg (21 deg C, exp database VP )
                       : 0.000342 Pa  (21 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  54.27
       log Kow used: 2.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  17 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0927 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.28E-013  atm-m3/mole  (2.31E-008 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.77E-09  atm-m3/mole  (2.81E-004 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  8.373E-014 atm-m3/mole  (8.484E-009 Pa-m3/mole)
      VP:   1.12E-011 mm Hg (source: MPBPVP)
      WS:   54.3 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (exp database)
  Log Kaw used:  -6.946  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.646
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1233
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5315
   Biowin6 (MITI Non-Linear Model):   0.4257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0268
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 9.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.08 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6862 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.391 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.326 (Junge-Pankow, Mackay avg)
      0.08 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  426.1  L/kg (MCI method)
      Log Koc:  2.630       (MCI method)
      Koc    :  137.1  L/kg (Kow method)
      Log Koc:  2.137       (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 = 1.448 (BCF = 28.08 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0794 days (HL = 0.0833 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.301 (BCF = 20)
   Log BAF Arnot-Gobas method (upper trophic) = 1.301 (BAF = 20)
       log Kow used: 2.70 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.712E+005  hours   (1.546E+004 days)
    Half-Life from Model Lake : 4.049E+006  hours   (1.687E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0593          1.42         1000       
   Water     18.9            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.446           8.1e+003     0          
     Persistence Time: 1.06e+003 hr