CAS Number: 4631-12-3
SMILES : c1ccc(cc1)C(=O)NC(CC(=O)O)C(=O)O
CHEM   : 
MOL FOR: C11 H11 N1 O5 
MOL WT : 237.21
------------------------------ 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) =  -0.46
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  475.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.14E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 1.52E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  6.822e+004
       log Kow used: -0.46 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0987e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Amides -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.12E-018  atm-m3/mole  (7.22E-013 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:  7.229E-015 atm-m3/mole  (7.325E-010 Pa-m3/mole)
      VP:   1.58E-009 mm Hg (source: MPBPVP)
      WS:   6.82E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -15.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.076
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1182
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3720  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4870  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5352
   Biowin6 (MITI Non-Linear Model):   0.4410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2429
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 15.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5166 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.909 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  21.35  L/kg (MCI method)
      Log Koc:  1.329       (MCI method)
      Koc    :  0.4469  L/kg (Kow method)
      Log Koc:  -0.350      (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) = -1.9863 days (HL = 0.01032 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9039)
   Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9039)
       log Kow used: -0.46 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+014  hours   (5.277E+012 days)
    Half-Life from Model Lake : 1.382E+015  hours   (5.757E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.57e-009       15.5         1000       
   Water     25.1            208          1000       
   Soil      74.9            416          1000       
   Sediment  0.0631          1.87e+003    0          
     Persistence Time: 429 hr