CAS Number: 105-64-6
SMILES : O=C(OC(C)C)OOC(=O)OC(C)C
CHEM   : Peroxydicarbonic acid, bis(1-methylethyl) ester
MOL FOR: C8 H14 O6 
MOL WT : 206.20
------------------------------ 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) =  2.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  282.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0048  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.639  (Modified Grain method)
    MP  (exp database):  10 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  706.4
       log Kow used: 2.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9065.1 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Peroxy Esters 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.51E-003  atm-m3/mole  (3.56E+002 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:  1.844E-006 atm-m3/mole  (1.868E-001 Pa-m3/mole)
      VP:   0.0048 mm Hg (source: MPBPVP)
      WS:   706 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -0.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.903
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6494
   Biowin2 (Non-Linear Model)     :   0.5202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0010
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  0.64 Pa (0.0048 mm Hg)
  Log Koa (Koawin est  ): 2.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-006 
       Octanol/air (Koa) model:  1.96E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000169 
       Mackay model           :  0.000375 
       Octanol/air (Koa) model:  1.57E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8771 E-12 cm3/molecule-sec
      Half-Life =     1.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000272 (Junge-Pankow, Mackay avg)
      1.57E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  40.36  L/kg (Kow method)
      Log Koc:  1.606       (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 = 1.027 (BCF = 10.64 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8344 days (HL = 0.1464 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.995 (BCF = 9.894)
   Log BAF Arnot-Gobas method (upper trophic) = 0.995 (BAF = 9.894)
       log Kow used: 2.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00351 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.705  hours
    Half-Life from Model Lake :        139  hours   (5.792 days)
 
 Removal In Wastewater Treatment:
    Total removal:              58.80  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.23  percent
    Total to Air:               57.52  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.7            37.3         1000       
   Water     66              900          1000       
   Soil      10.2            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 125 hr