CAS Number: 69444-90-2
SMILES : COc1c(cc(cc1)CCNC(=O)C=Cc2cc(c(cc2)OC)OC)OC
CHEM   : 3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamid
         e
MOL FOR: C21 H25 N1 O5 
MOL WT : 371.44
------------------------------ EPI SUMMARY (v4.00) --------------------------
    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 v1.67 estimate) =  2.78
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  523.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.13E-009  (Modified Grain method)
    Subcooled liquid VP: 7.12E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 9.49E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.53
       log Kow used: 2.78 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4482 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylamides
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.61E-016  atm-m3/mole  (7.71E-011 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:  1.339E-012 atm-m3/mole  (1.357E-007 Pa-m3/mole)
      VP:   5.35E-011 mm Hg (source: MPBPVP)
      WS:   19.5 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -13.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.287
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3632
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0168  (months      )
   Biowin4 (Primary Survey Model) :   3.7572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5717
   Biowin6 (MITI Non-Linear Model):   0.2973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1534
 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):  9.49E-007 Pa (7.12E-009 mm Hg)
  Log Koa (Koawin est  ): 16.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  4.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.1264 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.7865 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.308 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.274 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.994 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6.8E+004  L/kg (MCI method)
      Log Koc:  4.832       (MCI method)
      Koc    :  354  L/kg (Kow method)
      Log Koc:  2.549       (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 v3.00):
   Log BCF from regression-based method = 1.499 (BCF = 31.55 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7223 days (HL = 0.1895 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.534 (BCF = 34.16)
   Log BAF Arnot-Gobas method (upper trophic) = 1.534 (BAF = 34.16)
       log Kow used: 2.78 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+012  hours   (6.178E+010 days)
    Half-Life from Model Lake : 1.618E+013  hours   (6.74E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       5.03e-007       2.38         1000       
   Water     5.23            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 3.81e+003 hr