CAS Number: 49805-55-2
SMILES : CCC(C)C=NO
CHEM   : Butanal, 2-methyl-, oxime, (E)-
MOL FOR: C5 H11 N1 O1 
MOL WT : 101.15
------------------------------ 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) =  1.19
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  171.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.397  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  52.9  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.109e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2305.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.37E-005  atm-m3/mole  (1.39E+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:  4.764E-006 atm-m3/mole  (4.828E-001 Pa-m3/mole)
      VP:   0.397 mm Hg (source: MPBPVP)
      WS:   1.11E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.442
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3601
   Biowin6 (MITI Non-Linear Model):   0.4686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3712
 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):  47.1 Pa (0.353 mm Hg)
  Log Koa (Koawin est  ): 4.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-008 
       Octanol/air (Koa) model:  6.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-006 
       Mackay model           :  5.1E-006 
       Octanol/air (Koa) model:  5.43E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8046 E-12 cm3/molecule-sec
      Half-Life =     1.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.7E-006 (Junge-Pankow, Mackay avg)
      5.43E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  211  L/kg (MCI method)
      Log Koc:  2.324       (MCI method)
      Koc    :  10.77  L/kg (Kow method)
      Log Koc:  1.032       (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 = 0.455 (BCF = 2.849 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2976 days (HL = 0.0504 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.291 (BCF = 1.955)
   Log BAF Arnot-Gobas method (upper trophic) = 0.291 (BAF = 1.955)
       log Kow used: 1.19 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.01  hours   (1.834 days)
    Half-Life from Model Lake :      564.4  hours   (23.52 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.68            37.7         1000       
   Water     25.4            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.253           3.24e+003    0          
     Persistence Time: 456 hr