CAS Number: 110-88-3
SMILES : O(COCO1)C1
CHEM   : 1,3,5-Trioxane
MOL FOR: C3 H6 O3 
MOL WT : 90.08
------------------------------ 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) =  -0.56
    Log Kow (Exper. database match) =  -0.43
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  109.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.5  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.4E+003  (Modified Grain method)
    MP  (exp database):  60.2 deg C
    BP  (exp database):  114.5 deg C
    VP  (exp database):  1.75E+01 mm Hg (2.33E+003 Pa) at 25 deg C
    Subcooled liquid VP: 39 mm Hg (25 deg C, exp database VP )
                       : 5.2E+003 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.898e+005
       log Kow used: -0.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.75e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2864e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.97E-007  atm-m3/mole  (1.99E-002 Pa-m3/mole)
   Group Method:   1.65E-003  atm-m3/mole  (1.68E+002 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:  4.294E-006 atm-m3/mole  (4.351E-001 Pa-m3/mole)
      VP:   10.5 mm Hg (source: MPBPVP)
      WS:   2.9E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (exp database)
  Log Kaw used:  -5.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.664
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3374
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9741  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5077
   Biowin6 (MITI Non-Linear Model):   0.5777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2957
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.2E+003 Pa (39 mm Hg)
  Log Koa (Koawin est  ): 4.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E-010 
       Octanol/air (Koa) model:  1.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.08E-008 
       Mackay model           :  4.62E-008 
       Octanol/air (Koa) model:  9.06E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2553 E-12 cm3/molecule-sec
      Half-Life =     1.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.35E-008 (Junge-Pankow, Mackay avg)
      9.06E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1  L/kg (MCI method)
      Log Koc:  0.000       (MCI method)
      Koc    :  2.603  L/kg (Kow method)
      Log Koc:  0.415       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.6579 days (HL = 0.02198 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9116)
   Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9116)
       log Kow used: -0.43 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2822  hours   (117.6 days)
    Half-Life from Model Lake : 3.086E+004  hours   (1286 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.09            41.4         1000       
   Water     42.4            360          1000       
   Soil      55.4            720          1000       
   Sediment  0.0794          3.24e+003    0          
     Persistence Time: 429 hr