CAS Number: 99964-83-7
SMILES : C1CCNC(=O)C=Cc2cc(c(cc2)O)Oc3ccc(cc3)C=CC(=O)NCCCNC1
CHEM   : 
MOL FOR: C25 H29 N3 O4 
MOL WT : 435.53
------------------------------ 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) =  3.01
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  733.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.15E-017  (Modified Grain method)
    Subcooled liquid VP: 8.5E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 1.13E-013 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.472
       log Kow used: 3.01 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22972 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Acrylamides
       Phenol Amines 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.96E-023  atm-m3/mole  (7.05E-018 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:  1.503E-019 atm-m3/mole  (1.523E-014 Pa-m3/mole)
      VP:   3.86E-019 mm Hg (source: MPBPVP)
      WS:   1.47 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -20.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.556
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3621
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1510  (months      )
   Biowin4 (Primary Survey Model) :   3.7903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1828
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6658
 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):  1.13E-013 Pa (8.5E-016 mm Hg)
  Log Koa (Koawin est  ): 23.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+007 
       Octanol/air (Koa) model:  8.83E+010 
   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 = 167.6863 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   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    :  5.342E+005  L/kg (MCI method)
      Log Koc:  5.728       (MCI method)
      Koc    :  459.3  L/kg (Kow method)
      Log Koc:  2.662       (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 = 1.650 (BCF = 44.66 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6303 days (HL = 0.2343 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.702 (BCF = 50.33)
   Log BAF Arnot-Gobas method (upper trophic) = 1.702 (BAF = 50.33)
       log Kow used: 3.01 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.96E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.756E+019  hours   (7.315E+017 days)
    Half-Life from Model Lake : 1.915E+020  hours   (7.98E+018 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       4.75e-007       1.24         1000       
   Water     2.09            1.44e+003    1000       
   Soil      48.3            2.88e+003    1000       
   Sediment  49.6            1.3e+004     0          
     Persistence Time: 5.45e+003 hr