CAS Number: 1194-65-6
SMILES : CLc1cccc(CL)c1C(#N)
CHEM   : 2,6-Dichlorobenzonitrile
MOL FOR: C7 H3 CL2 N1 
MOL WT : 172.01
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  2.83
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  252.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000582  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0776  (Modified Grain method)
    MP  (exp database):  144.5 deg C
    BP  (exp database):  270 deg C
    VP  (exp database):  6.60E-04 mm Hg (8.80E-002 Pa) at 20 deg C
    Subcooled liquid VP: 0.01 mm Hg (20 deg C, exp database VP )
                       : 1.34 Pa  (20 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  149.4
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  14.6 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.996 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.86E-005  atm-m3/mole  (2.90E+000 Pa-m3/mole)
   Group Method:   3.22E-005  atm-m3/mole  (3.27E+000 Pa-m3/mole)
   Exper Database: 1.01E-05  atm-m3/mole  (1.02E+000 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:  8.817E-007 atm-m3/mole  (8.934E-002 Pa-m3/mole)
      VP:   0.000582 mm Hg (source: MPBPVP)
      WS:   149 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -3.384  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.124
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6078
   Biowin2 (Non-Linear Model)     :   0.7648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.0924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  1.33 Pa (0.01 mm Hg)
  Log Koa (Koawin est  ): 6.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-005 
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  2.61E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1704 E-12 cm3/molecule-sec
      Half-Life =    62.780 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000131 (Junge-Pankow, Mackay avg)
      2.61E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  257  L/kg (MCI method)
      Log Koc:  2.410       (MCI method)
      Koc    :  680.5  L/kg (Kow method)
      Log Koc:  2.833       (Kow method)
       Experimental Log Koc:  2.5  (database)
 
 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 = 1.475 (BCF = 29.84 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1453 days (HL = 1.397 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.728 (BCF = 53.46)
   Log BAF Arnot-Gobas method (upper trophic) = 1.728 (BAF = 53.47)
       log Kow used: 2.74 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.01E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      77.37  hours   (3.224 days)
    Half-Life from Model Lake :        954  hours   (39.75 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.87  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.18            1.51e+003    1000       
   Water     19.9            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.02e+003 hr