CAS Number: 163515-14-8
SMILES : Cc1csc(C)c1N(C(C)COC)C(=O)CCL
CHEM   : 
MOL FOR: C12 H18 CL1 N1 O2 S1 
MOL WT : 275.80
------------------------------ 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) =  2.57
    Log Kow (Exper. database match) =  2.15
       Exper. Ref:  TOMLIN,C (1994)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  376.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00401  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  127 @ 0.2 mm Hg deg C
    VP  (exp database):  2.75E-04 mm Hg (3.67E-002 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  247
       log Kow used: 2.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1200 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1902.2 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiophenes
       Haloacetamides
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.08E-010  atm-m3/mole  (6.16E-005 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 8.20E-08  atm-m3/mole  (8.31E-003 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:  4.422E-008 atm-m3/mole  (4.481E-003 Pa-m3/mole)
      VP:   3.01E-005 mm Hg (source: MPBPVP)
      WS:   247 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (exp database)
  Log Kaw used:  -5.475  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.625
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4770
   Biowin2 (Non-Linear Model)     :   0.0875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1157
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 7.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.000827 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3360 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00472 (Junge-Pankow, Mackay avg)
      0.000827 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  140.5  L/kg (MCI method)
      Log Koc:  2.148       (MCI method)
      Koc    :  94.74  L/kg (Kow method)
      Log Koc:  1.977       (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 = 1.086 (BCF = 12.18 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4028 days (HL = 0.03956 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.837 (BCF = 6.878)
   Log BAF Arnot-Gobas method (upper trophic) = 0.837 (BAF = 6.878)
       log Kow used: 2.15 (expkow database)
 
 Volatilization from Water:
    Henry LC:  8.2E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.186E+004  hours   (494.1 days)
    Half-Life from Model Lake : 1.295E+005  hours   (5396 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.124           4.91         1000       
   Water     18.9            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  0.173           1.3e+004     0          
     Persistence Time: 1.51e+003 hr