CAS Number: 188425-85-6
SMILES : c2nc(CL)c(cc2)C(=O)(Nc3c(cccc3)c1ccc(cc1)CL)
CHEM   : Boscalid
MOL FOR: C18 H12 CL2 N2 O1 
MOL WT : 343.21
------------------------------ 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) =  4.00
    Log Kow (Exper. database match) =  2.96
       Exper. Ref:  TOMLIN,C (2003)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  519.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.19E-009  (Modified Grain method)
    Subcooled liquid VP: 8.76E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 1.17E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  20.19
       log Kow used: 2.96 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54534 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Amides 
       Halo Benzamides 
       Halopyrdines 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.25E-012  atm-m3/mole  (4.31E-007 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:  1.541E-012 atm-m3/mole  (1.562E-007 Pa-m3/mole)
      VP:   6.89E-011 mm Hg (source: MPBPVP)
      WS:   20.2 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (exp database)
  Log Kaw used:  -9.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.720
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2749
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7591  (months      )
   Biowin4 (Primary Survey Model) :   3.2086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1130
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9450
 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):  1.17E-006 Pa (8.76E-009 mm Hg)
  Log Koa (Koawin est  ): 12.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.99 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0426 E-12 cm3/molecule-sec
      Half-Life =     1.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.992 (Junge-Pankow, Mackay avg)
      0.99 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9462  L/kg (MCI method)
      Log Koc:  3.976       (MCI method)
      Koc    :  307.5  L/kg (Kow method)
      Log Koc:  2.488       (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 = 1.620 (BCF = 41.69 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1491 days (HL = 1.41 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.921 (BCF = 83.38)
   Log BAF Arnot-Gobas method (upper trophic) = 1.921 (BAF = 83.39)
       log Kow used: 2.96 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.552E+008  hours   (1.063E+007 days)
    Half-Life from Model Lake : 2.784E+009  hours   (1.16E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00281         28.4         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.72            1.3e+004     0          
     Persistence Time: 3.02e+003 hr