CAS Number: 55894-36-5
SMILES : CC=CC(C)C(=O)O
CHEM   : 
MOL FOR: C6 H10 O2 
MOL WT : 114.15
------------------------------ 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) =  1.76
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  201.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.379  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  50.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  199 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  8168
       log Kow used: 1.76 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38654 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.50E-006  atm-m3/mole  (1.52E-001 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:  6.969E-006 atm-m3/mole  (7.062E-001 Pa-m3/mole)
      VP:   0.379 mm Hg (source: MPBPVP)
      WS:   8.17E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.972
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7659
   Biowin2 (Non-Linear Model)     :   0.8840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3115  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5162
   Biowin6 (MITI Non-Linear Model):   0.5893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5508
 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):  46.3 Pa (0.347 mm Hg)
  Log Koa (Koawin est  ): 5.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-008 
       Octanol/air (Koa) model:  2.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-006 
       Mackay model           :  5.19E-006 
       Octanol/air (Koa) model:  1.84E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6783 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.2783 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.187 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.937 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      3.76E-006 (Junge-Pankow, Mackay avg)
      1.84E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7.829  L/kg (MCI method)
      Log Koc:  0.894       (MCI method)
      Koc    :  13.47  L/kg (Kow method)
      Log Koc:  1.129       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4110 days (HL = 0.3881 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.814 (BCF = 6.514)
   Log BAF Arnot-Gobas method (upper trophic) = 0.814 (BAF = 6.514)
       log Kow used: 1.76 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      418.1  hours   (17.42 days)
    Half-Life from Model Lake :       4651  hours   (193.8 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           1.43         1000       
   Water     39              208          1000       
   Soil      60.6            416          1000       
   Sediment  0.079           1.87e+003    0          
     Persistence Time: 241 hr