CAS Number: 868-59-7
SMILES : SCC(N(H)(H)(H)CL)C(=O)OCC
CHEM   : L-CYSTEINE, ETHYL ESTER, HYDROCHLORIDE
MOL FOR: C5 H12 CL1 N1 O2 S1 
MOL WT : 185.67
------------------------------ 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) =  -2.18
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  400.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000117  (Modified Grain method)
    MP  (exp database):  123-125 deg C
    Subcooled liquid VP: 8.29E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00111 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.18 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6063 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Thiols and Mercaptans
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.09E-015  atm-m3/mole  (2.11E-010 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:  2.145E-013 atm-m3/mole  (2.173E-008 Pa-m3/mole)
      VP:   8.78E-007 mm Hg (source: MPBPVP)
      WS:   1E+006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.18  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.888
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8333
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8088  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5428
   Biowin6 (MITI Non-Linear Model):   0.6560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3768
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00111 Pa (8.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0893 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.603 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0019 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.134 (Junge-Pankow, Mackay avg)
      0.603 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  37.14  L/kg (MCI method)
      Log Koc:  1.570       (MCI method)
      Koc    :  0.4284  L/kg (Kow method)
      Log Koc:  -0.368      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 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) = -3.3417 days (HL = 0.0004553 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
       log Kow used: -2.18 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.817E+011  hours   (1.59E+010 days)
    Half-Life from Model Lake : 4.164E+012  hours   (1.735E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.25e-008       5.13         1000       
   Water     23.3            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0785          3.24e+003    0          
     Persistence Time: 705 hr