CAS Number: 68738-99-8
SMILES : O=C(c1ccccc1N=CC2C(C=C(CC2)C)C)OC
CHEM   : Benzoic acid, 2-[[[2,4(or 3,5)-dimethyl-3-cyclohexen-1-yl]methylene]a
         mino]-, methyl ester
MOL FOR: C17 H21 N1 O2 
MOL WT : 271.36
------------------------------ 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) =  4.84
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  359.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00197  (Modified Grain method)
    Subcooled liquid VP: 7.88E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0105 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.322
       log Kow used: 4.84 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.707 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Schiff Bases
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.47E-005  atm-m3/mole  (3.51E+000 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:  3.997E-006 atm-m3/mole  (4.050E-001 Pa-m3/mole)
      VP:   1.48E-005 mm Hg (source: MPBPVP)
      WS:   1.32 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -2.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.688
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7925
   Biowin2 (Non-Linear Model)     :   0.9621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3025
   Biowin6 (MITI Non-Linear Model):   0.1015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0130
 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):  0.0105 Pa (7.88E-005 mm Hg)
  Log Koa (Koawin est  ): 7.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000286 
       Octanol/air (Koa) model:  1.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.000956 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8383 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0163 (Junge-Pankow, Mackay avg)
      0.000956 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.062E+004  L/kg (MCI method)
      Log Koc:  4.314       (MCI method)
      Koc    :  3441  L/kg (Kow method)
      Log Koc:  3.537       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.860 (BCF = 724.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0077 days (HL = 0.9825 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.588 (BCF = 387.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.590 (BAF = 389.1)
       log Kow used: 4.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.48  hours   (1.228 days)
    Half-Life from Model Lake :      459.7  hours   (19.15 days)
 
 Removal In Wastewater Treatment:
    Total removal:              72.21  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    71.13  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0233          0.513        1000       
   Water     12.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  15              8.1e+003     0          
     Persistence Time: 1.2e+003 hr