CAS Number: 115610-36-1
SMILES : c1ccc(c(c1)C(=O)O)NC(=O)C=Cc2ccc(cc2)O
CHEM   : 
MOL FOR: C16 H13 N1 O4 
MOL WT : 283.29
------------------------------ 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) =  3.50
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  522.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.61E-010  (Modified Grain method)
    Subcooled liquid VP: 8.53E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 1.14E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  60.31
       log Kow used: 3.50 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3377.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols-acid
       Acrylamides-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.05E-019  atm-m3/mole  (3.09E-014 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:  3.993E-014 atm-m3/mole  (4.046E-009 Pa-m3/mole)
      VP:   6.46E-012 mm Hg (source: MPBPVP)
      WS:   60.3 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -16.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.404
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1155
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5153
   Biowin6 (MITI Non-Linear Model):   0.3068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2960
 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):  1.14E-007 Pa (8.53E-010 mm Hg)
  Log Koa (Koawin est  ): 20.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.4 
       Octanol/air (Koa) model:  6.22E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5279 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.1879 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.829 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  372.9  L/kg (MCI method)
      Log Koc:  2.572       (MCI method)
      Koc    :  171.1  L/kg (Kow method)
      Log Koc:  2.233       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7838 days (HL = 0.1645 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.759 (BCF = 57.45)
   Log BAF Arnot-Gobas method (upper trophic) = 1.759 (BAF = 57.45)
       log Kow used: 3.50 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.231E+015  hours   (1.346E+014 days)
    Half-Life from Model Lake : 3.525E+016  hours   (1.469E+015 days)
 
 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       3.59e-009       3.32         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.27            8.1e+003     0          
     Persistence Time: 1.77e+003 hr