CAS Num: 000350-03-8
SMILES : O=C(c(cccn1)c1)C
CHEM   : Ethanone, 1-(3-pyridinyl)-
MOL FOR: C7 H7 N1 O1 
MOL WT : 121.14
------------------------------ 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) =  0.49
    Log Kow (Exper. database match) =  0.43
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  199.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  17.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.5 deg C
    BP  (exp database):  220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.267e+004
       log Kow used: 0.43 (expkow database)
       no-melting pt equation used

 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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.28E-008  atm-m3/mole  (1.30E-003 Pa-m3/mole)
   Group Method:   1.23E-008  atm-m3/mole  (1.24E-003 Pa-m3/mole)
   Exper Database: 2.13E-08  atm-m3/mole  (2.16E-003 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:  4.894E-007 atm-m3/mole  (4.958E-002 Pa-m3/mole)
      VP:   0.131 mm Hg (source: MPBPVP)
      WS:   4.27E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (exp database)
  Log Kaw used:  -6.060  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5421
   Biowin2 (Non-Linear Model)     :   0.3095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.4755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6240
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 6.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  7.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  6.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4393 E-12 cm3/molecule-sec
      Half-Life =    24.349 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.07E-005 (Junge-Pankow, Mackay avg)
      6.07E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  25.51  L/kg (MCI method)
      Log Koc:  1.407       (MCI method)
      Koc    :  34.27  L/kg (Kow method)
      Log Koc:  1.535       (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) = -1.4871 days (HL = 0.03257 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.023 (BCF = 1.054)
   Log BAF Arnot-Gobas method (upper trophic) = 0.023 (BAF = 1.054)
       log Kow used: 0.43 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.025E+004  hours   (1261 days)
    Half-Life from Model Lake : 3.301E+005  hours   (1.376E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.212           584          1000       
   Water     27.5            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.27e+003 hr