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1,3,5-Trioxane
C1OCOCO1
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
BGJSXRVXTHVRSN-UHFFFAOYSA-N
CSID:7790, http://www.chemspider.com/Chemical-Structure.7790.html (accessed 11:49, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.56 Log Kow (Exper. database match) = -0.43 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): 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) MP (exp database): 60.2 deg C BP (exp database): 114.5 deg C VP (exp database): 1.75E+01 mm Hg at 25 deg C Subcooled liquid VP: 39 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): 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 Wat Sol (Exper. database match) = 175000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-007 atm-m3/mole Group Method: 1.65E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.294E-006 atm-m3/mole 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,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) 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 2.12 41.4 1000 Water 43.4 360 1000 Soil 54.4 720 1000 Sediment 0.0797 3.24e+003 0 Persistence Time: 423 hr
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