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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