6-Allyl-4-methoxy-1,3-benzodioxole
COc1cc(cc2c1OCO2)CC=C
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
BNWJOHGLIBDBOB-UHFFFAOYSA-N
CSID:4125, http://www.chemspider.com/Chemical-Structure.4125.html (accessed 16:15, Apr 19, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.51 (Adapted Stein & Brown method) Melting Pt (deg C): 66.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00646 (Mean VP of Antoine & Grain methods) MP (exp database): <-20 deg C BP (exp database): 276.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 46.43 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.519E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -4.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1064 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5252 (weeks-months) Biowin4 (Primary Survey Model) : 3.7332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7254 Biowin6 (MITI Non-Linear Model): 0.8025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6373 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): 0.897 Pa (0.00673 mm Hg) Log Koa (Koawin est ): 8.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34E-006 Octanol/air (Koa) model: 3.78E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000121 Mackay model : 0.000267 Octanol/air (Koa) model: 0.00302 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.2514 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 950.3 Log Koc: 2.978 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 = 2.017 (BCF = 104.1) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 5.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1513 hours (63.04 days) Half-Life from Model Lake : 1.662E+004 hours (692.6 days) Removal In Wastewater Treatment: Total removal: 13.76 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0475 1.06 1000 Water 18 900 1000 Soil 80.5 1.8e+003 1000 Sediment 1.4 8.1e+003 0 Persistence Time: 1.06e+003 hr
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