CAS Num: 013019-20-0
SMILES : O=C(C(C)C)CCCC
CHEM   : 3-HEPTANONE, 2-METHYL-
MOL FOR: C8 H16 O1 
MOL WT : 128.22
------------------------------ 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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  150.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  479  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  158 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1371
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2043.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.04E-004  atm-m3/mole  (2.07E+001 Pa-m3/mole)
   Group Method:   3.46E-004  atm-m3/mole  (3.50E+001 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:  4.430E-004 atm-m3/mole  (4.489E+001 Pa-m3/mole)
      VP:   3.6 mm Hg (source: MPBPVP)
      WS:   1.37E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8018
   Biowin2 (Non-Linear Model)     :   0.9295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1917  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5472
   Biowin6 (MITI Non-Linear Model):   0.7119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2001
 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):  439 Pa (3.29 mm Hg)
  Log Koa (Koawin est  ): 4.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-009 
       Octanol/air (Koa) model:  4.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.47E-007 
       Mackay model           :  5.47E-007 
       Octanol/air (Koa) model:  3.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1739 E-12 cm3/molecule-sec
      Half-Life =     1.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.97E-007 (Junge-Pankow, Mackay avg)
      3.33E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  44.69  L/kg (MCI method)
      Log Koc:  1.650       (MCI method)
      Koc    :  204.1  L/kg (Kow method)
      Log Koc:  2.310       (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 = 1.084 (BCF = 12.12 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7353 days (HL = 0.184 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.086 (BCF = 12.2)
   Log BAF Arnot-Gobas method (upper trophic) = 1.086 (BAF = 12.2)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.072  hours
    Half-Life from Model Lake :      128.5  hours   (5.352 days)

 Removal In Wastewater Treatment:
    Total removal:              15.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:               13.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.97            28           1000       
   Water     32.9            360          1000       
   Soil      60              720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 252 hr