- Double-bond stereo
5-[(1Z)-1-Propen-1-yl]-1,3-benzodioxole
C/C=C\c1ccc2c(c1)OCO2
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2-
VHVOLFRBFDOUSH-IHWYPQMZSA-N
CSID:1266029, http://www.chemspider.com/Chemical-Structure.1266029.html (accessed 15:56, Mar 29, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.04 (Adapted Stein & Brown method) Melting Pt (deg C): 42.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0245 (Mean VP of Antoine & Grain methods) MP (exp database): 6.75 deg C BP (exp database): 252 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 88.68 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-006 atm-m3/mole Group Method: 3.62E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.896E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -3.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9342 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months) Biowin4 (Primary Survey Model) : 3.7680 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6773 Biowin6 (MITI Non-Linear Model): 0.7617 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5592 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): 3.2 Pa (0.024 mm Hg) Log Koa (Koawin est ): 7.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E-007 Octanol/air (Koa) model: 2.8E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.39E-005 Mackay model : 7.5E-005 Octanol/air (Koa) model: 0.000224 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.2118 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 83.8118 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.684 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.531 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 297.5 Log Koc: 2.473 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 = 1.894 (BCF = 78.42) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 0.0362 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.32 hours Half-Life from Model Lake : 121.2 hours (5.05 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.04 percent Total sludge adsorption: 5.65 percent Total to Air: 87.92 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.61 1.83 1000 Water 58.1 900 1000 Soil 37.2 1.8e+003 1000 Sediment 3.1 8.1e+003 0 Persistence Time: 135 hr
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