CAS Number: 233665-98-0
SMILES : CCOC(=O)CCCCSC
CHEM   : ethyl (5-methylthio)pentanoate
MOL FOR: C8 H16 O2 S1 
MOL WT : 176.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  2.42
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  227.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0905  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  12.1  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  488.3
       log Kow used: 2.42 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  440.82 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.81E-006  atm-m3/mole  (5.89E-001 Pa-m3/mole)
   Group Method:   2.08E-006  atm-m3/mole  (2.11E-001 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:  4.299E-005 atm-m3/mole  (4.356E+000 Pa-m3/mole)
      VP:   0.0905 mm Hg (source: MPBPVP)
      WS:   488 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -3.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.044
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8378
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9498  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7794
   Biowin6 (MITI Non-Linear Model):   0.8879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9787
 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):  11.3 Pa (0.085 mm Hg)
  Log Koa (Koawin est  ): 6.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-007 
       Octanol/air (Koa) model:  2.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.56E-006 
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  2.17E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5655 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1.54E-005 (Junge-Pankow, Mackay avg)
      2.17E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  117.5  L/kg (MCI method)
      Log Koc:  2.070       (MCI method)
      Koc    :  157.8  L/kg (Kow method)
      Log Koc:  2.198       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.266 (BCF = 18.47 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3935 days (HL = 0.04042 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.982 (BCF = 9.602)
   Log BAF Arnot-Gobas method (upper trophic) = 0.982 (BAF = 9.602)
       log Kow used: 2.42 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      375.1  hours   (15.63 days)
    Half-Life from Model Lake :       4203  hours   (175.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            15.5         1000       
   Water     27.3            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 451 hr