CAS Number: 66063-05-6
SMILES : c1ccccc1NC(=O)N(C2CCCC2)Cc3ccc(CL)cc3
CHEM   : Pencycuron
MOL FOR: C19 H21 CL1 N2 O1 
MOL WT : 328.84
------------------------------ 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) =  5.51
    Log Kow (Exper. database match) =  4.82
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  469.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.87E-006  (Modified Grain method)
    MP  (exp database):  130 deg C
    VP  (exp database):  3.75E-12 mm Hg (5.00E-010 Pa) at 20 deg C
    Subcooled liquid VP: 4.1E-011 mm Hg (20 deg C, exp database VP )
                       : 5.46E-009 Pa  (20 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.6349
       log Kow used: 4.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.3 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076564 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Substituted Ureas
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.95E-011  atm-m3/mole  (8.06E-006 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 4.93E-12  atm-m3/mole  (5.00E-007 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:  9.541E-009 atm-m3/mole  (9.667E-004 Pa-m3/mole)
      VP:   1.4E-008 mm Hg (source: MPBPVP)
      WS:   0.635 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (exp database)
  Log Kaw used:  -9.696  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.516
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.1327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1504
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6548
 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):  5.47E-009 Pa (4.1E-011 mm Hg)
  Log Koa (Koawin est  ): 14.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  549 
       Octanol/air (Koa) model:  80.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4774 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7052  L/kg (MCI method)
      Log Koc:  3.848       (MCI method)
      Koc    :  1514  L/kg (Kow method)
      Log Koc:  3.180       (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 = 2.847 (BCF = 703.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7761 days (HL = 0.1674 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.849 (BCF = 70.59)
   Log BAF Arnot-Gobas method (upper trophic) = 1.849 (BAF = 70.6)
       log Kow used: 4.82 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.93E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.154E+008  hours   (8.973E+006 days)
    Half-Life from Model Lake : 2.349E+009  hours   (9.789E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       8.13e-005       4.25         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.31            8.1e+003     0          
     Persistence Time: 1.92e+003 hr