CAS Number: 6870-67-3
SMILES : O=C1C4(OC4C)CC(C(C(=O)OCC2=CCN3C2C(O1)CC3)(O)C)C
CHEM   : 15,20-EPOXY-15,20-DIHYDRO-12-HYDROXYSENECIONAN*
MOL FOR: C18 H25 N1 O6 
MOL WT : 351.40
------------------------------ 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) =  -0.78
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  508.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.03E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 1.37E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.878e+005
       log Kow used: -0.78 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4815e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
       Epoxides, mono
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.64E-013  atm-m3/mole  (5.72E-008 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:  1.496E-018 atm-m3/mole  (1.516E-013 Pa-m3/mole)
      VP:   9.31E-013 mm Hg (source: MPBPVP)
      WS:   2.88E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -10.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.857
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0081
   Biowin2 (Non-Linear Model)     :   0.0511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0153  (months      )
   Biowin4 (Primary Survey Model) :   3.1940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5619
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5753
 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):  1.37E-008 Pa (1.03E-010 mm Hg)
  Log Koa (Koawin est  ): 9.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  218 
       Octanol/air (Koa) model:  0.00177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.124 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.6990 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 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)
      0.124 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  20.2  L/kg (MCI method)
      Log Koc:  1.305       (MCI method)
      Koc    :  0.6238  L/kg (Kow method)
      Log Koc:  -0.205      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.337E-005  L/mol-sec
  Ka Half-Life at pH 7:    9396.840  years  
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.3739 days (HL = 0.0004228 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8962)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8962)
       log Kow used: -0.78 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+009  hours   (8.108E+007 days)
    Half-Life from Model Lake : 2.123E+010  hours   (8.845E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0166          0.479        1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 1.09e+003 hr