2,2,6-Trimethyl-4H-1,3-dioxin-4-one
CC1=CC(=O)OC(O1)(C)C
InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3
XFRBXZCBOYNMJP-UHFFFAOYSA-N
CSID:71687, http://www.chemspider.com/Chemical-Structure.71687.html (accessed 10:33, Dec 4, 2023)
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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.25 (Adapted Stein & Brown method) Melting Pt (deg C): 23.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0333 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3926 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.88E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.587E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -3.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3228 Biowin2 (Non-Linear Model) : 0.4793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8044 (weeks ) Biowin4 (Primary Survey Model) : 3.7084 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7095 Biowin6 (MITI Non-Linear Model): 0.7767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1042 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): 4.29 Pa (0.0322 mm Hg) Log Koa (Koawin est ): 5.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99E-007 Octanol/air (Koa) model: 2.7E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.52E-005 Mackay model : 5.59E-005 Octanol/air (Koa) model: 2.16E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6275 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.159 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 4.06E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.756 Log Koc: 0.440 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 = 0.490 (BCF = 3.091) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 7.88E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 89.8 hours (3.742 days) Half-Life from Model Lake : 1080 hours (44.99 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 0.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.383 2.74 1000 Water 38.1 360 1000 Soil 61.5 720 1000 Sediment 0.0929 3.24e+003 0 Persistence Time: 369 hr
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