CAS Number: 34335-97-2
SMILES : CC=C(C)C(=O)OC1c2c(CC3C1(C(C(CC3)OC(=O)C=CSC)C)C)occ2C
CHEM   : 
MOL FOR: C24 H32 O5 S1 
MOL WT : 432.58
------------------------------ 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) =  6.68
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  461.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.28E-006  (Modified Grain method)
    Subcooled liquid VP: 2.6E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 3.47E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.00377
       log Kow used: 6.68 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025024 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Methacrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.87E-009  atm-m3/mole  (1.90E-004 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:  1.454E-006 atm-m3/mole  (1.473E-001 Pa-m3/mole)
      VP:   9.63E-009 mm Hg (source: MPBPVP)
      WS:   0.00377 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.797
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8154
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1618  (months      )
   Biowin4 (Primary Survey Model) :   3.3911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2619
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4505
 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):  3.47E-005 Pa (2.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.999 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.7007 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 230.3607 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.481250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.676 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.634 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.816 (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    :  2.663E+005  L/kg (MCI method)
      Log Koc:  5.425       (MCI method)
      Koc    :  3.082E+004  L/kg (Kow method)
      Log Koc:  4.489       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.249E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.767  years  
  Kb Half-Life at pH 7:      97.665  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 4.076 (BCF = 1.191e+004 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6332 days (HL = 0.2327 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.696 (BCF = 49.7)
   Log BAF Arnot-Gobas method (upper trophic) = 1.702 (BAF = 50.33)
       log Kow used: 6.68 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.512E+005  hours   (2.713E+004 days)
    Half-Life from Model Lake : 7.104E+006  hours   (2.96E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00821         0.863        1000       
   Water     3.82            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 3.68e+003 hr