CAS Number: 139165-01-8
SMILES : CC(=CCOc1ccc(cc1)CCNC(=O)c2ccccc2)C(CC3C(O3)(C)C)O
CHEM   : 
MOL FOR: C25 H31 N1 O4 
MOL WT : 409.53
------------------------------ 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) =  4.65
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  570.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-015  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.91E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 1.7E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.284
       log Kow used: 4.65 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4642 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Epoxides, mono
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.84E-017  atm-m3/mole  (1.87E-012 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:  9.847E-015 atm-m3/mole  (9.978E-010 Pa-m3/mole)
      VP:   5.19E-015 mm Hg (source: MPBPVP)
      WS:   0.284 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -15.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.774
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7048
   Biowin2 (Non-Linear Model)     :   0.6164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0682  (months      )
   Biowin4 (Primary Survey Model) :   3.4421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1816
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1356
 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):  1.69E-010 Pa (1.27E-012 mm Hg)
  Log Koa (Koawin est  ): 19.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+004 
       Octanol/air (Koa) model:  1.46E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9442 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2475  L/kg (MCI method)
      Log Koc:  3.394       (MCI method)
      Koc    :  630.9  L/kg (Kow method)
      Log Koc:  2.800       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.447E+000  L/mol-sec
  Ka Half-Life at pH 7:      55.430  days   
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 2.481 (BCF = 303 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6966 days (HL = 0.2011 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.926 (BCF = 84.24)
   Log BAF Arnot-Gobas method (upper trophic) = 1.926 (BAF = 84.25)
       log Kow used: 4.65 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.439E+013  hours   (2.683E+012 days)
    Half-Life from Model Lake : 7.025E+014  hours   (2.927E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       9.92e-005       0.471        1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.87e+003 hr