CAS Num: 000123-63-7
SMILES : O(C(OC(O1)C)C)C1C
CHEM   : 1,3,5-Trioxane, 2,4,6-trimethyl-
MOL FOR: C6 H12 O3 
MOL WT : 132.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.70
    Log Kow (Exper. database match) =  0.67
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  157.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.7  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.09E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12.6 deg C
    BP  (exp database):  124.3 deg C
    VP  (exp database):  1.10E+01 mm Hg (1.47E+003 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.414e+004
       log Kow used: 0.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.12e+005 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25586 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.60E-007  atm-m3/mole  (4.66E-002 Pa-m3/mole)
   Group Method:   3.22E-005  atm-m3/mole  (3.27E+000 Pa-m3/mole)
   Exper Database: 1.71E-05  atm-m3/mole  (1.73E+000 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:  1.131E-004 atm-m3/mole  (1.146E+001 Pa-m3/mole)
      VP:   15.7 mm Hg (source: MPBPVP)
      WS:   2.41E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (exp database)
  Log Kaw used:  -3.155  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3575
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8811  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3619
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0560
 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):  1.47E+003 Pa (11 mm Hg)
  Log Koa (Koawin est  ): 3.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-009 
       Octanol/air (Koa) model:  1.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-008 
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  1.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8030 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.19E-007 (Junge-Pankow, Mackay avg)
      1.31E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.462  L/kg (MCI method)
      Log Koc:  0.165       (MCI method)
      Koc    :  10.57  L/kg (Kow method)
      Log Koc:  1.024       (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 v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9434 days (HL = 0.1139 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.114 (BCF = 1.3)
   Log BAF Arnot-Gobas method (upper trophic) = 0.114 (BAF = 1.3)
       log Kow used: 0.67 (expkow database)

 Volatilization from Water:
    Henry LC:  1.71E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      40.53  hours   (1.689 days)
    Half-Life from Model Lake :      538.6  hours   (22.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            11.8         1000       
   Water     46.8            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 316 hr