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(3-Methoxy-1,2-phenylene)dioxonium
COc1cccc(c1[OH2+])[OH2+]
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3/p+2
LPYUENQFPVNPHY-UHFFFAOYSA-P
CSID:3004720, http://www.chemspider.com/Chemical-Structure.3004720.html (accessed 07:15, Jun 5, 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) = 0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 153.21 (Adapted Stein & Brown method) Melting Pt (deg C): -11.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.23e+004 log Kow used: 0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 447.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.998E-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) : 0.8118 Biowin2 (Non-Linear Model) : 0.9623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8269 (weeks ) Biowin4 (Primary Survey Model) : 3.7198 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5095 Biowin6 (MITI Non-Linear Model): 0.5310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6482 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): 420 Pa (3.15 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E-009 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.58E-007 Mackay model : 5.71E-007 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3336 E-12 cm3/molecule-sec Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.747 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.15E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 321.9 Log Koc: 2.508 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: 0.47 (estimated) Volatilization from Water: Henry LC: 2E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 36.16 hours (1.507 days) Half-Life from Model Lake : 494.4 hours (20.6 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 1.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.93 11.5 1000 Water 47.2 360 1000 Soil 50.8 720 1000 Sediment 0.0887 3.24e+003 0 Persistence Time: 310 hr
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