CAS Num: 000079-31-2
SMILES : O=C(O)C(C)C
CHEM   : Propanoic acid, 2-methyl-
MOL FOR: C4 H8 O2 
MOL WT : 88.11
------------------------------ 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) =  1.00
    Log Kow (Exper. database match) =  0.94
       Exper. Ref:  SANGSTER (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  153.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  436  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -46 deg C
    BP  (exp database):  154.4 deg C
    VP  (exp database):  1.81E+00 mm Hg (2.41E+002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.918e+004
       log Kow used: 0.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.67e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5994e+005 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 :   9.65E-007  atm-m3/mole  (9.78E-002 Pa-m3/mole)
   Group Method:   9.09E-007  atm-m3/mole  (9.21E-002 Pa-m3/mole)
   Exper Database: 8.85E-07  atm-m3/mole  (8.97E-002 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:  7.709E-006 atm-m3/mole  (7.811E-001 Pa-m3/mole)
      VP:   3.27 mm Hg (source: MPBPVP)
      WS:   4.92E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (exp database)
  Log Kaw used:  -4.442  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7783
   Biowin2 (Non-Linear Model)     :   0.9169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3691  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5813
   Biowin6 (MITI Non-Linear Model):   0.7419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6979
 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):  241 Pa (1.81 mm Hg)
  Log Koa (Koawin est  ): 5.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-008 
       Octanol/air (Koa) model:  5.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-007 
       Mackay model           :  9.94E-007 
       Octanol/air (Koa) model:  4.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3096 E-12 cm3/molecule-sec
      Half-Life =     4.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      7.22E-007 (Junge-Pankow, Mackay avg)
      4.73E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.252  L/kg (MCI method)
      Log Koc:  0.353       (MCI method)
      Koc    :  4.739  L/kg (Kow method)
      Log Koc:  0.676       (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) = -0.7948 days (HL = 0.1604 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.228 (BCF = 1.69)
   Log BAF Arnot-Gobas method (upper trophic) = 0.228 (BAF = 1.69)
       log Kow used: 0.94 (expkow database)

 Volatilization from Water:
    Henry LC:  8.85E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      621.9  hours   (25.91 days)
    Half-Life from Model Lake :       6864  hours   (286 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.8             128          1000       
   Water     37.9            208          1000       
   Soil      55.2            416          1000       
   Sediment  0.0688          1.87e+003    0          
     Persistence Time: 277 hr