CAS Number: 55512-33-9
SMILES : c1ccccc1c2nnc(CL)cc2OC(=O)SCCCCCCCC
CHEM   : Pyridate
MOL FOR: C19 H23 CL1 N2 O2 S1 
MOL WT : 378.92
------------------------------ 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) =  5.73
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  516.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.34E-006  (Modified Grain method)
    MP  (exp database):  27.0 deg C
    BP  (exp database):  220 @ 0.1 mm Hg deg C
    VP  (exp database):  9.75E-10 mm Hg (1.30E-007 Pa) at 20 deg C
    Subcooled liquid VP: 1.02E-009 mm Hg (20 deg C, exp database VP )
                       : 1.36E-007 Pa  (20 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.05241
       log Kow used: 5.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029243 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.13E-006  atm-m3/mole  (1.15E-001 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 3.24E-10  atm-m3/mole  (3.28E-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:  9.608E-008 atm-m3/mole  (9.735E-003 Pa-m3/mole)
      VP:   1.01E-008 mm Hg (source: MPBPVP)
      WS:   0.0524 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -7.878  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  13.608
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6213
   Biowin2 (Non-Linear Model)     :   0.3220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0133
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1360
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 13.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  9.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7065 E-12 cm3/molecule-sec
      Half-Life =     0.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      0.999 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5.754E+004  L/kg (MCI method)
      Log Koc:  4.760       (MCI method)
      Koc    :  1.835E+004  L/kg (Kow method)
      Log Koc:  4.264       (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 = 2.076 (BCF = 119.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6472 days (HL = 4.438 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.193 (BCF = 1561)
   Log BAF Arnot-Gobas method (upper trophic) = 3.367 (BAF = 2328)
       log Kow used: 5.73 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.24E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.518E+006  hours   (1.466E+005 days)
    Half-Life from Model Lake : 3.837E+007  hours   (1.599E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.00377         15.4         1000       
   Water     7.46            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  23              8.1e+003     0          
     Persistence Time: 2.35e+003 hr