CAS Number: 140381-53-9
SMILES : CC(=CCCC(=CCc1c(cc2c(c1O)CN(C2(=O))CCc3ccccc3)OC)C)C
CHEM   : 
MOL FOR: C27 H33 N1 O3 
MOL WT : 419.57
------------------------------ 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) =  7.12
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  569.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.34E-011  (Modified Grain method)
    Subcooled liquid VP: 4.26E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 5.68E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.007289
       log Kow used: 7.12 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007641 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
       Amides 
       Phenol Amines 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.93E-014  atm-m3/mole  (3.98E-009 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:  1.333E-011 atm-m3/mole  (1.351E-006 Pa-m3/mole)
      VP:   1.76E-013 mm Hg (source: MPBPVP)
      WS:   0.00729 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -11.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.914
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2431
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0883  (months      )
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1055
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4657
 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):  5.68E-009 Pa (4.26E-011 mm Hg)
  Log Koa (Koawin est  ): 18.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  528 
       Octanol/air (Koa) model:  2.01E+006 
   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 = 401.7191 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.170 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   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    :  3.647E+005  L/kg (MCI method)
      Log Koc:  5.562       (MCI method)
      Koc    :  6.506E+004  L/kg (Kow method)
      Log Koc:  4.813       (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 = 4.065 (BCF = 1.16e+004 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3272 days (HL = 0.4708 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.725 (BCF = 53.06)
   Log BAF Arnot-Gobas method (upper trophic) = 1.773 (BAF = 59.35)
       log Kow used: 7.12 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.052E+010  hours   (1.271E+009 days)
    Half-Life from Model Lake : 3.329E+011  hours   (1.387E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0017          0.213        1000       
   Water     3.66            1.44e+003    1000       
   Soil      47.8            2.88e+003    1000       
   Sediment  48.6            1.3e+004     0          
     Persistence Time: 3.84e+003 hr