CAS Number: 57105-48-3
SMILES : c1ccc2c(c1)c(cn2)CC(=O)NC(CCC(=O)O)C(=O)O
CHEM   : 
MOL FOR: C15 H16 N2 O5 
MOL WT : 304.30
------------------------------ 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) =  0.32
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  581.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 2.99E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  300.4
       log Kow used: 0.32 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11847 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Amides -acid
       Pyrazoles/Pyrroles -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.34E-022  atm-m3/mole  (6.42E-017 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:  1.052E-015 atm-m3/mole  (1.066E-010 Pa-m3/mole)
      VP:   7.89E-013 mm Hg (source: MPBPVP)
      WS:   300 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -19.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.906
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0129
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1268  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3167  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3293
   Biowin6 (MITI Non-Linear Model):   0.1337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0711
 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):  3E-008 Pa (2.25E-010 mm Hg)
  Log Koa (Koawin est  ): 19.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  1.98E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.8527 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1556  L/kg (MCI method)
      Log Koc:  3.192       (MCI method)
      Koc    :  2.028  L/kg (Kow method)
      Log Koc:  0.307       (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) = -1.5999 days (HL = 0.02513 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.005)
   Log BAF Arnot-Gobas method (upper trophic) = 0.002 (BAF = 1.005)
       log Kow used: 0.32 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.34E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.611E+018  hours   (6.712E+016 days)
    Half-Life from Model Lake : 1.757E+019  hours   (7.322E+017 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  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       7.36e-011       1.18         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.839           3.24e+003    0          
     Persistence Time: 786 hr