CAS Number: 95977-29-0
SMILES : CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)CL
CHEM   : 
MOL FOR: C15 H11 CL1 F3 N1 O4 
MOL WT : 361.71
------------------------------ 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) =  3.38
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  420.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.3E-005  (Modified Grain method)
    MP  (exp database):  107.5 deg C
    Subcooled liquid VP: 2.56E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000341 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  16.92
       log Kow used: 3.38 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  43.4 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 2.6
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.078 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Halopyrdines -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.74E-011  atm-m3/mole  (3.79E-006 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:  1.120E-008 atm-m3/mole  (1.134E-003 Pa-m3/mole)
      VP:   3.98E-007 mm Hg (source: MPBPVP)
      WS:   16.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.196
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0544
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7145  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2315
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7997
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.969 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4026 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.327 (Junge-Pankow, Mackay avg)
      0.969 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1344  L/kg (MCI method)
      Log Koc:  3.128       (MCI method)
      Koc    :  205.8  L/kg (Kow method)
      Log Koc:  2.314       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1558 days (HL = 1.431 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.253 (BCF = 178.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.253 (BAF = 179)
       log Kow used: 3.38 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.977E+007  hours   (1.241E+006 days)
    Half-Life from Model Lake : 3.248E+008  hours   (1.353E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       7.2e-005        9.72         1000       
   Water     4.78            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.543           3.89e+004    0          
     Persistence Time: 7.6e+003 hr