5-methyl-1,3-benzodioxole
[CH2]c1ccc2c(c1)OCO2
InChI=1S/C8H7O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,1,5H2
DUGROVOUJWLFOK-UHFFFAOYSA-N
CSID:10613573, http://www.chemspider.com/Chemical-Structure.10613573.html (accessed 00:20, Apr 20, 2024)
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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.62 (Adapted Stein & Brown method) Melting Pt (deg C): 21.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.211 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 520.7 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.761 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-006 atm-m3/mole Group Method: 7.56E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.259E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -3.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0012 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7072 (weeks-months) Biowin4 (Primary Survey Model) : 3.7370 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7834 Biowin6 (MITI Non-Linear Model): 0.8952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4140 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): 26 Pa (0.195 mm Hg) Log Koa (Koawin est ): 6.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E-007 Octanol/air (Koa) model: 3.46E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.17E-006 Mackay model : 9.23E-006 Octanol/air (Koa) model: 2.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.8840 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.522 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.47 Log Koc: 1.922 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 = 1.304 (BCF = 20.12) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 0.0756 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.2 hours Half-Life from Model Lake : 110.9 hours (4.622 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.72 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.24 percent Total to Air: 95.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.47 5.04 1000 Water 86.9 900 1000 Soil 5.77 1.8e+003 1000 Sediment 0.858 8.1e+003 0 Persistence Time: 90.1 hr
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