CAS Num: 068648-39-5
SMILES : O=C(O)C(CC(=O)(O))(O)CC(=O)(O)
CHEM   : Oils, lemon, terpene-free
MOL FOR: C6 H8 O7 
MOL WT : 192.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.67
    Log Kow (Exper. database match) =  -1.64
       Exper. Ref:  AVDEEF,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  407.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.52E-007  (Modified Grain method)
    MP  (exp database):  153 deg C
    VP  (exp database):  1.66E-08 mm Hg (2.21E-006 Pa) at 25 deg C
    Subcooled liquid VP: 3.06E-007 mm Hg (25 deg C, exp database VP )
                       : 4.08E-005 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.64 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.92e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (2003)
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.33E-018  atm-m3/mole  (8.44E-013 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 4.33E-14  atm-m3/mole  (4.39E-009 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:  1.426E-015 atm-m3/mole  (1.445E-010 Pa-m3/mole)
      VP:   5.64E-009 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:  -1.64  (exp database)
  Log Kaw used:  -11.752  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.6193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6563  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5738  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8505
   Biowin6 (MITI Non-Linear Model):   0.8377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1142
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 10.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.00318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0238 E-12 cm3/molecule-sec
      Half-Life =     1.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.791 (Junge-Pankow, Mackay avg)
      0.203 (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    :  0.06873  L/kg (Kow method)
      Log Koc:  -1.163      (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 v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.6429 days (HL = 0.02275 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8942)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8942)
       log Kow used: -1.64 (expkow database)

 Volatilization from Water:
    Henry LC:  4.33E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.874E+010  hours   (7.809E+008 days)
    Half-Life from Model Lake : 2.045E+011  hours   (8.519E+009 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       9.95e-006       36.6         1000       
   Water     28.1            208          1000       
   Soil      71.8            416          1000       
   Sediment  0.0592          1.87e+003    0          
     Persistence Time: 414 hr