CAS Number: 37946-59-1
SMILES : c1cc(ccc1C=CC(=O)NCCCCNC(=O)C=Cc2ccc(cc2)O)O
CHEM   : 
MOL FOR: C22 H24 N2 O4 
MOL WT : 380.45
------------------------------ 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) =  2.26
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  655.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.05E-015  (Modified Grain method)
    Subcooled liquid VP: 1.18E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 1.57E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  182
       log Kow used: 2.26 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6112 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Acrylamides
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.83E-022  atm-m3/mole  (1.86E-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:  4.208E-020 atm-m3/mole  (4.264E-015 Pa-m3/mole)
      VP:   1.53E-017 mm Hg (source: MPBPVP)
      WS:   182 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -20.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.386
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2183
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2502
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0918
 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):  1.57E-012 Pa (1.18E-014 mm Hg)
  Log Koa (Koawin est  ): 22.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+006 
       Octanol/air (Koa) model:  5.97E+009 
   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 = 125.6721 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.9921 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.021 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.980 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.466E+004  L/kg (MCI method)
      Log Koc:  4.976       (MCI method)
      Koc    :  286.9  L/kg (Kow method)
      Log Koc:  2.458       (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 = 1.155 (BCF = 14.3 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.1876 days (HL = 0.006493 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.497 (BCF = 3.14)
   Log BAF Arnot-Gobas method (upper trophic) = 0.497 (BAF = 3.14)
       log Kow used: 2.26 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.83E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.24E+018  hours   (2.6E+017 days)
    Half-Life from Model Lake : 6.808E+019  hours   (2.837E+018 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.5e-007        1.77         1000       
   Water     6.17            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  30.5            8.1e+003     0          
     Persistence Time: 2.6e+003 hr