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(Z)-(4-Isopropoxy-5,6-dihydro-2H-pyran-2-ylidene)(methyl)oxonium
O(\C1=CC(=[O+]/C)/OCC1)C(C)C
InChI=1S/C9H15O3/c1-7(2)12-8-4-5-11-9(6-8)10-3/h6-7H,4-5H2,1-3H3/q+1
XCNPDRGDFSNTCE-UHFFFAOYSA-N
CSID:8505193, http://www.chemspider.com/Chemical-Structure.8505193.html (accessed 23:13, Jul 7, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.09 (Adapted Stein & Brown method) Melting Pt (deg C): -5.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.653 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2409 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12506 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]: 6.107E-005 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) : -0.0287 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8035 (weeks ) Biowin4 (Primary Survey Model) : 3.5812 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2019 Biowin6 (MITI Non-Linear Model): 0.1023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3965 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): 79.9 Pa (0.599 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E-008 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.36E-006 Mackay model : 3E-006 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.5514 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.947 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): 2.18E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.68 Log Koc: 1.136 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 = 0.563 (BCF = 3.659) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 6.11E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 13.88 hours Half-Life from Model Lake : 261.1 hours (10.88 days) Removal In Wastewater Treatment: Total removal: 5.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 3.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.29 1.36 1000 Water 37.4 360 1000 Soil 62.2 720 1000 Sediment 0.0965 3.24e+003 0 Persistence Time: 313 hr
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