CAS Number: 17417-00-4
SMILES : O=C(OC)C(O)C(C)C
CHEM   : BUTYRIC ACID, 2-HYDROXY-3-METHYL-, METHYL ESTER
MOL FOR: C6 H12 O3 
MOL WT : 132.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  0.23
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  174.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.331  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  44.2  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.839e+005
       log Kow used: 0.23 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3609e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.40E-005  atm-m3/mole  (6.48E+000 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:  3.130E-007 atm-m3/mole  (3.171E-002 Pa-m3/mole)
      VP:   0.331 mm Hg (source: MPBPVP)
      WS:   1.84E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -2.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.812
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2073  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7237
   Biowin6 (MITI Non-Linear Model):   0.8828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5703
 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):  39.3 Pa (0.295 mm Hg)
  Log Koa (Koawin est  ): 2.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-008 
       Octanol/air (Koa) model:  1.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-006 
       Mackay model           :  6.1E-006 
       Octanol/air (Koa) model:  1.27E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6674 E-12 cm3/molecule-sec
      Half-Life =     1.887 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.43E-006 (Junge-Pankow, Mackay avg)
      1.27E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.312  L/kg (MCI method)
      Log Koc:  0.118       (MCI method)
      Koc    :  3.761  L/kg (Kow method)
      Log Koc:  0.575       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 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) = -2.2731 days (HL = 0.005332 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9259)
   Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9259)
       log Kow used: 0.23 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.69  hours
    Half-Life from Model Lake :      223.9  hours   (9.33 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.28  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.35            45.3         1000       
   Water     46.4            360          1000       
   Soil      46.2            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 273 hr