CAS Number: 71939-51-0
SMILES : O1C(OC)C(C4CCC(C)C3C42OOC(OC12)(C)CC3)C
CHEM   : 
MOL FOR: C16 H26 O5 
MOL WT : 298.38
------------------------------ 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) =  3.06
    Log Kow (Exper. database match) =  3.53
       Exper. Ref:  AVERY,MA ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  345.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00537  (Modified Grain method)
    Subcooled liquid VP: 0.000348 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0464 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  12.13
       log Kow used: 3.53 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4472 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Peroxy Acids
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.88E-009  atm-m3/mole  (1.91E-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:  1.301E-006 atm-m3/mole  (1.318E-001 Pa-m3/mole)
      VP:   4.02E-005 mm Hg (source: MPBPVP)
      WS:   12.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (exp database)
  Log Kaw used:  -7.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.644
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8044
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0895  (months      )
   Biowin4 (Primary Survey Model) :   3.0811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1658
 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):  0.0464 Pa (0.000348 mm Hg)
  Log Koa (Koawin est  ): 10.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-005 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00233 
       Mackay model           :  0.00515 
       Octanol/air (Koa) model:  0.464 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4574 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00374 (Junge-Pankow, Mackay avg)
      0.464 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1577  L/kg (MCI method)
      Log Koc:  3.198       (MCI method)
      Koc    :  403.5  L/kg (Kow method)
      Log Koc:  2.606       (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 = 1.996 (BCF = 99.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4432 days (HL = 2.775 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.438 (BCF = 274.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.439 (BAF = 274.5)
       log Kow used: 3.53 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.38E+005  hours   (2.241E+004 days)
    Half-Life from Model Lake : 5.869E+006  hours   (2.445E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00856         6.35         1000       
   Water     9.31            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.994           1.3e+004     0          
     Persistence Time: 2.74e+003 hr