CAS Number: 2764-72-9
SMILES : n13ccccc1c2ccccn2CC3
CHEM   : DIQUAT
MOL FOR: C12 H12 N2 
MOL WT : 184.24
------------------------------ 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) =  2.36
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  318.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000148  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0197  (Modified Grain method)
    VP  (exp database):  1.00E-08 mm Hg (1.33E-006 Pa) at 25 deg C
    Subcooled liquid VP: 4.96E-008 mm Hg (25 deg C, exp database VP )
                       : 6.61E-006 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  39.15
       log Kow used: 2.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  70 mg/L (20 deg C)
        Exper. Ref:  GUNTHER,FA ET AL. (1968)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1027.2 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.42E-007  atm-m3/mole  (1.44E-002 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 3.50E-11  atm-m3/mole  (3.55E-006 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  9.164E-007 atm-m3/mole  (9.286E-002 Pa-m3/mole)
      VP:   0.000148 mm Hg (source: MPBPVP)
      WS:   39.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -8.844  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.204
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2692
   Biowin6 (MITI Non-Linear Model):   0.2044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1674
 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):  6.61E-006 Pa (4.96E-008 mm Hg)
  Log Koa (Koawin est  ): 11.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.454 
       Octanol/air (Koa) model:  0.0393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.759 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5832 E-12 cm3/molecule-sec
      Half-Life =     2.985 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.958 (Junge-Pankow, Mackay avg)
      0.759 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4041  L/kg (MCI method)
      Log Koc:  3.606       (MCI method)
      Koc    :  383  L/kg (Kow method)
      Log Koc:  2.583       (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 = 1.226 (BCF = 16.81 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1157 days (HL = 0.7661 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.364 (BCF = 23.11)
   Log BAF Arnot-Gobas method (upper trophic) = 1.364 (BAF = 23.11)
       log Kow used: 2.36 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.5E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.271E+007  hours   (9.461E+005 days)
    Half-Life from Model Lake : 2.477E+008  hours   (1.032E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0006          71.6         1000       
   Water     15.7            360          1000       
   Soil      82.4            720          1000       
   Sediment  1.97            3.24e+003    0          
     Persistence Time: 796 hr