CAS Number: 2390-60-5
SMILES : c(ccc1c(c2)C(c(ccc3N(CC)CC)cc3)=C(C=CC4=N(CL)(CC)CC)C=C4)cc1c(c2)NCC
CHEM   : Ethanaminium, N-[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphtha
         lenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-et
MOL FOR: C33 H40 CL1 N3 
MOL WT : 514.16
------------------------------ 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) =  4.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  759.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.72E-016  (Modified Grain method)
    Subcooled liquid VP: 4.11E-015 mm Hg (25 deg C, Mod-Grain method)
                       : 5.48E-013 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.197
       log Kow used: 4.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.447e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.02E-018  atm-m3/mole  (6.10E-013 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:  4.430E-018 atm-m3/mole  (4.489E-013 Pa-m3/mole)
      VP:   1.29E-018 mm Hg (source: MPBPVP)
      WS:   0.197 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -15.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.669
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0638
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6732  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7096  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7132
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4706
 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):  5.48E-013 Pa (4.11E-015 mm Hg)
  Log Koa (Koawin est  ): 19.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E+006 
       Octanol/air (Koa) model:  1.15E+007 
   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 = 539.4194 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.277 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.815002 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.127 Min
   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    :  6.553E+008  L/kg (MCI method)
      Log Koc:  8.816       (MCI method)
      Koc    :  1213  L/kg (Kow method)
      Log Koc:  3.084       (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) = 0.5754 days (HL = 3.762 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.833 (BCF = 681.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.837 (BAF = 686.6)
       log Kow used: 4.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.205E+014  hours   (9.189E+012 days)
    Half-Life from Model Lake : 2.406E+015  hours   (1.002E+014 days)
 
 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000577        0.158        1000       
   Water     0.674           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr