CAS Number: 14408-42-5
SMILES : O(C(=NC1(CO)C)CCCCCCCC=CCCCCCCCC)C1
CHEM   : 4-Oxazolemethanol, 2-(8-heptadecenyl)-4,5-dihydro-4-methyl-
MOL FOR: C22 H41 N1 O2 
MOL WT : 351.58
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  8.52
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  436.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 1.99E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0003196
       log Kow used: 8.52 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001924 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.75E-007  atm-m3/mole  (1.78E-002 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:  7.556E-007 atm-m3/mole  (7.656E-002 Pa-m3/mole)
      VP:   5.22E-010 mm Hg (source: MPBPVP)
      WS:   0.00032 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.52  (KowWin est)
  Log Kaw used:  -5.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.665
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6634
   Biowin2 (Non-Linear Model)     :   0.3218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6691
   Biowin6 (MITI Non-Linear Model):   0.6351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2805
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 13.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.9782 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.5782 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.476 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.357 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.987 (Junge-Pankow, Mackay avg)
      0.999 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5.888E+004  L/kg (MCI method)
      Log Koc:  4.770       (MCI method)
      Koc    :  1.367E+005  L/kg (Kow method)
      Log Koc:  5.136       (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 = 2.782 (BCF = 604.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.0017 days (HL = 10.04 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.764 (BCF = 58.11)
   Log BAF Arnot-Gobas method (upper trophic) = 3.898 (BAF = 7908)
       log Kow used: 8.52 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6275  hours   (261.5 days)
    Half-Life from Model Lake : 6.861E+004  hours   (2859 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0491          1.23         1000       
   Water     16.6            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  3.3             8.1e+003     0          
     Persistence Time: 1.13e+003 hr