CAS Number: 223696-37-5
SMILES : CCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1cnc2ccccc21
CHEM   : 
MOL FOR: C40 H68 N2 O1 
MOL WT : 593.00
------------------------------ 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) =  15.10
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  740.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.46E-016  (Modified Grain method)
    Subcooled liquid VP: 1.36E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 1.82E-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):  2.272e-011
       log Kow used: 15.10 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.93e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Amides 
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.06E-009  atm-m3/mole  (1.08E-004 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:  1.923E-007 atm-m3/mole  (1.949E-002 Pa-m3/mole)
      VP:   5.6E-018 mm Hg (source: MPBPVP)
      WS:   2.27E-011 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  15.10  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.463
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8385
   Biowin2 (Non-Linear Model)     :   0.4256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0580  (months      )
   Biowin4 (Primary Survey Model) :   3.3982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4070
   Biowin6 (MITI Non-Linear Model):   0.1738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1734
 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):  1.81E-012 Pa (1.36E-014 mm Hg)
  Log Koa (Koawin est  ): 22.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+006 
       Octanol/air (Koa) model:  7.13E+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 = 306.3887 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 313.9887 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.135 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.527 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (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    :  1E+010  L/kg (MCI method)
      Log Koc:  10.468      (MCI method)
      Koc    :  1.786E+009  L/kg (Kow method)
      Log Koc:  9.252       (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) = 2.7136 days (HL = 517.1 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
   Log BAF Arnot-Gobas method (upper trophic) = 0.393 (BAF = 2.469)
       log Kow used: 15.10 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+006  hours   (5.604E+004 days)
    Half-Life from Model Lake : 1.467E+007  hours   (6.114E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.017           0.6          1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.175           1.3e+004     0          
     Persistence Time: 1.64e+003 hr