CAS Number: 52659-55-9
SMILES : CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)NC=Cc3c(ccc(c3)O2)OC)Cc4ccccc4)NC(=O
         )C(C)N(C)C
CHEM   : 
MOL FOR: C33 H43 N5 O6 
MOL WT : 605.74
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  2.93
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  900.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-022  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.44E-020  (Modified Grain method)
    Subcooled liquid VP: 5.55E-019 mm Hg (25 deg C, Mod-Grain method)
                       : 7.4E-017 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0362
       log Kow used: 2.93 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8305.1 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.87E-027  atm-m3/mole  (5.95E-022 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:  2.378E-021 atm-m3/mole  (2.409E-016 Pa-m3/mole)
      VP:   1.08E-022 mm Hg (source: MPBPVP)
      WS:   0.0362 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -24.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.550
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5411
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2198  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3281
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0650
 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):  7.4E-017 Pa (5.55E-019 mm Hg)
  Log Koa (Koawin est  ): 27.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+010 
       Octanol/air (Koa) model:  8.71E+014 
   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 = 242.2587 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2.68E+006  L/kg (MCI method)
      Log Koc:  6.428       (MCI method)
      Koc    :  299  L/kg (Kow method)
      Log Koc:  2.476       (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 = 1.598 (BCF = 39.66 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.1569 days (HL = 0.0006968 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.633 (BCF = 4.296)
   Log BAF Arnot-Gobas method (upper trophic) = 0.633 (BAF = 4.296)
       log Kow used: 2.93 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.87E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.455E+023  hours   (1.023E+022 days)
    Half-Life from Model Lake : 2.678E+024  hours   (1.116E+023 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       2.78e-008       0.98         1000       
   Water     0.661           4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 1.47e+004 hr