CAS Number: 611-99-4
SMILES : Oc1ccc(C(=O)c2ccc(O)cc2)cc1
CHEM   : 
MOL FOR: C13 H10 O3 
MOL WT : 214.22
------------------------------ 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) =  2.19
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  374.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.28E-006  (Modified Grain method)
    MP  (exp database):  210 deg C
    Subcooled liquid VP: 2.27E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000302 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1905
       log Kow used: 2.19 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26456 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.10E-014  atm-m3/mole  (2.13E-009 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:  3.640E-012 atm-m3/mole  (3.688E-007 Pa-m3/mole)
      VP:   2.46E-008 mm Hg (source: MPBPVP)
      WS:   1.91E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -12.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.256
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3868
   Biowin6 (MITI Non-Linear Model):   0.2917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1578
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 14.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  44.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0417 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.353 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1876  L/kg (MCI method)
      Log Koc:  3.273       (MCI method)
      Koc    :  463.2  L/kg (Kow method)
      Log Koc:  2.666       (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 = 0.525 (BCF = 3.347 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2643 days (HL = 0.05441 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.929 (BCF = 8.484)
   Log BAF Arnot-Gobas method (upper trophic) = 0.929 (BAF = 8.484)
       log Kow used: 2.19 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.081E+010  hours   (1.7E+009 days)
    Half-Life from Model Lake : 4.452E+011  hours   (1.855E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.29e-006       4.2          1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.988           3.24e+003    0          
     Persistence Time: 788 hr