CAS Number: 1689-84-5
SMILES : Oc1c(Br)cc(C(#N))cc1Br
CHEM   : Bromoxynil
MOL FOR: C7 H3 Br2 N1 O1 
MOL WT : 276.92
------------------------------ 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) =  3.39
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  328.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000308  (Modified Grain method)
    MP  (exp database):  190 deg C
    VP  (exp database):  4.72E-08 mm Hg (6.29E-006 Pa) at 20 deg C
    Subcooled liquid VP: 2.02E-006 mm Hg (20 deg C, exp database VP )
                       : 0.00027 Pa  (20 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  43.87
       log Kow used: 3.39 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  130 mg/L (25 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SB (1987)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1148.4 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.60E-010  atm-m3/mole  (8.71E-005 Pa-m3/mole)
   Group Method:   9.52E-010  atm-m3/mole  (9.64E-005 Pa-m3/mole)
   Exper Database: 1.32E-10  atm-m3/mole  (1.34E-005 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:  1.919E-008 atm-m3/mole  (1.944E-003 Pa-m3/mole)
      VP:   2.31E-006 mm Hg (source: MPBPVP)
      WS:   43.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.268  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.658
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.7813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3742
   Biowin6 (MITI Non-Linear Model):   0.1822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7259
 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):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  0.899 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2096 E-12 cm3/molecule-sec
      Half-Life =    51.023 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.379 (Junge-Pankow, Mackay avg)
      0.899 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  330.1  L/kg (MCI method)
      Log Koc:  2.519       (MCI method)
      Koc    :  2287  L/kg (Kow method)
      Log Koc:  3.359       (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 = 1.904 (BCF = 80.14 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6260 days (HL = 0.2366 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.856 (BCF = 71.7)
   Log BAF Arnot-Gobas method (upper trophic) = 1.856 (BAF = 71.7)
       log Kow used: 3.39 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.32E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.381E+006  hours   (3.075E+005 days)
    Half-Life from Model Lake : 8.052E+007  hours   (3.355E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00107         1.22e+003    1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.245           8.1e+003     0          
     Persistence Time: 1.76e+003 hr