CAS Number: 11141-17-6
SMILES : CC=C(C)C(=O)OC1CC(OC(=O)C)C(C(=O)OC)(CO3)C2C3C(O)C(C)(C56C(C7)OC8OC=C
         C8(O)C7C5(C)O6)C(C(O)(C(=O)OC)O4)C12(C4)
CHEM   : Azadirachtin
MOL FOR: C35 H44 O16 
MOL WT : 720.73
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -0.77
    Log Kow (Exper. database match) =  1.09
       Exper. Ref:  TOMLIN,C (1997)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  729.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-020  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.75E-018  (Modified Grain method)
    MP  (exp database):  156.5 deg C
    VP  (exp database):  2.70E-11 mm Hg (3.60E-009 Pa) at 25 deg C
    Subcooled liquid VP: 5.39E-010 mm Hg (25 deg C, exp database VP )
                       : 7.19E-008 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.992
       log Kow used: 1.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  260 mg/L ( deg C)
        Exper. Ref:  TOMLIN,C (2003)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34516 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Epoxides, mono
       Esters
       Methacrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.75E-025  atm-m3/mole  (2.78E-020 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 9.85E-14  atm-m3/mole  (9.98E-009 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:  4.152E-021 atm-m3/mole  (4.207E-016 Pa-m3/mole)
      VP:   1.31E-020 mm Hg (source: MPBPVP)
      WS:   2.99 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (exp database)
  Log Kaw used:  -11.395  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.485
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7644
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7991  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7304  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7971
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8722
 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):  7.19E-008 Pa (5.39E-010 mm Hg)
  Log Koa (Koawin est  ): 12.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.7 
       Octanol/air (Koa) model:  0.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.984 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0275 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.268749 E-17 cm3/molecule-sec
      Half-Life =     0.139 Days (at 7E11 mol/cm3)
      Half-Life =      3.326 Hrs
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.984 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3139  L/kg (MCI method)
      Log Koc:  3.497       (MCI method)
      Koc    :  1.321  L/kg (Kow method)
      Log Koc:  0.121       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.893E-002  L/mol-sec
  Kb Half-Life at pH 8:     163.957  days   
  Kb Half-Life at pH 7:       4.489  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
  Total Ka (acid-catalyzed) at 25 deg C :  4.210E-003  L/mol-sec
  Ka Half-Life at pH 7:      52.170  years  
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.386 (BCF = 2.433 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.3252 days (HL = 0.004729 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.062 (BCF = 1.154)
   Log BAF Arnot-Gobas method (upper trophic) = 0.062 (BAF = 1.154)
       log Kow used: 1.09 (expkow database)
 
 Volatilization from Water:
    Henry LC:  9.85E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.596E+010  hours   (6.649E+008 days)
    Half-Life from Model Lake : 1.741E+011  hours   (7.253E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0086          0.844        1000       
   Water     6.6             4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  2.08            3.89e+004    0          
     Persistence Time: 4.5e+003 hr