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(2,6-Dimethyl-4H-pyran-4-ylidene)oxonium
Cc1cc(=[OH+])cc(o1)C
InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3/p+1
VSYFZULSKMFUJJ-UHFFFAOYSA-O
CSID:638541, http://www.chemspider.com/Chemical-Structure.638541.html (accessed 02:11, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 146.43 (Adapted Stein & Brown method) Melting Pt (deg C): -19.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 493.6 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2942.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.005E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3406 Biowin2 (Non-Linear Model) : 0.0999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9139 (weeks ) Biowin4 (Primary Survey Model) : 3.6574 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3545 Biowin6 (MITI Non-Linear Model): 0.2500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2726 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): 737 Pa (5.53 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.07E-009 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.47E-007 Mackay model : 3.25E-007 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.0720 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.737 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 2.36E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.25 Log Koc: 1.583 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 = 1.364 (BCF = 23.11) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 0.00201 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.468 hours Half-Life from Model Lake : 109.8 hours (4.576 days) Removal In Wastewater Treatment: Total removal: 46.29 percent Total biodegradation: 0.07 percent Total sludge adsorption: 2.61 percent Total to Air: 43.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.659 1.31 1000 Water 34 360 1000 Soil 65 720 1000 Sediment 0.32 3.24e+003 0 Persistence Time: 194 hr
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