CAS Number: 159226-00-3
SMILES : CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(Oc3ccc(cc3)C=CNC(=O)C(NC2(=O))Cc4ccccc4
         )c5ccccc5)N(C)C
CHEM   : 
MOL FOR: C39 H47 N5 O5 
MOL WT : 665.84
------------------------------ 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) =  4.69
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  978.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-025  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.43E-023  (Modified Grain method)
    Subcooled liquid VP: 3.63E-021 mm Hg (25 deg C, Mod-Grain method)
                       : 4.83E-019 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0004561
       log Kow used: 4.69 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.263 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 :   1.06E-026  atm-m3/mole  (1.08E-021 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:  1.360E-021 atm-m3/mole  (1.378E-016 Pa-m3/mole)
      VP:   7.08E-025 mm Hg (source: MPBPVP)
      WS:   0.000456 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -24.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.053
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5087
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5436
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3334
 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):  4.84E-019 Pa (3.63E-021 mm Hg)
  Log Koa (Koawin est  ): 29.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+012 
       Octanol/air (Koa) model:  2.77E+016 
   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 = 266.9438 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.849 Min
   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    :  3.125E+008  L/kg (MCI method)
      Log Koc:  8.495       (MCI method)
      Koc    :  2474  L/kg (Kow method)
      Log Koc:  3.393       (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 = 2.760 (BCF = 575 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.7748 days (HL = 0.00168 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)
   Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)
       log Kow used: 4.69 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.06E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+023  hours   (5.939E+021 days)
    Half-Life from Model Lake : 1.555E+024  hours   (6.478E+022 days)
 
 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       7.43e-006       0.896        1000       
   Water     0.549           4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  47.4            3.89e+004    0          
     Persistence Time: 1.51e+004 hr