CAS Number: 128639-02-1
SMILES : Fc1cc(CL)c(CC(CL)C(=O)OCC)cc1N2C(=O)N(C(F)F)C(C)=N2
CHEM   : Carfentrazone-ethyl
MOL FOR: C15 H14 CL2 F3 N3 O3 
MOL WT : 412.20
------------------------------ 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) =  4.26
    Log Kow (Exper. database match) =  3.36
       Exper. Ref:  TOMLIN,C (1997)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  442.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000115  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0154  (Modified Grain method)
    MP  (exp database):  -22.1 deg C
    BP  (exp database):  352.5 deg C
    VP  (exp database):  1.20E-07 mm Hg (1.60E-005 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.474
       log Kow used: 3.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  22 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29666 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Hydrazines
       Halo Ester 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.96E-011  atm-m3/mole  (6.04E-006 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.96E-09  atm-m3/mole  (3.00E-004 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:  1.795E-005 atm-m3/mole  (1.819E+000 Pa-m3/mole)
      VP:   0.000115 mm Hg (source: MPBPVP)
      WS:   3.47 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (exp database)
  Log Kaw used:  -6.917  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.277
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3236
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1865
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 10.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.00465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.271 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9968 E-12 cm3/molecule-sec
      Half-Life =     2.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.904 (Junge-Pankow, Mackay avg)
      0.271 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4939  L/kg (MCI method)
      Log Koc:  3.694       (MCI method)
      Koc    :  439.1  L/kg (Kow method)
      Log Koc:  2.643       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.697E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.708  days   
  Kb Half-Life at pH 7:      17.080  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.884 (BCF = 76.55 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.9321 days (HL = 0.01169 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.446)
   Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.446)
       log Kow used: 3.36 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.96E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.016E+005  hours   (1.673E+004 days)
    Half-Life from Model Lake : 4.381E+006  hours   (1.825E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00484         51.4         1000       
   Water     4.01            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.13            3.89e+004    0          
     Persistence Time: 8.08e+003 hr