- Double-bond stereo
4-[(1E)-3-Ethoxy-1-propen-1-yl]-2-methoxyphenol
CCOC/C=C/c1ccc(c(c1)OC)O
InChI=1S/C12H16O3/c1-3-15-8-4-5-10-6-7-11(13)12(9-10)14-2/h4-7,9,13H,3,8H2,1-2H3/b5-4+
FXTHXNMWVSIYKM-SNAWJCMRSA-N
CSID:10380215, http://www.chemspider.com/Chemical-Structure.10380215.html (accessed 16:38, Apr 20, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.25 (Adapted Stein & Brown method) Melting Pt (deg C): 94.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-005 (Modified Grain method) Subcooled liquid VP: 0.000255 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 369.7 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4216.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-010 atm-m3/mole Group Method: 1.62E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.010E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -7.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5488 Biowin2 (Non-Linear Model) : 0.4450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7285 (weeks-months) Biowin4 (Primary Survey Model) : 3.6543 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4902 Biowin6 (MITI Non-Linear Model): 0.3853 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2971 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): 0.034 Pa (0.000255 mm Hg) Log Koa (Koawin est ): 10.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.82E-005 Octanol/air (Koa) model: 0.00348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00318 Mackay model : 0.00701 Octanol/air (Koa) model: 0.218 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.3436 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 103.9436 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.235 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00509 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 383.7 Log Koc: 2.584 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 = 1.131 (BCF = 13.52) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 1.62E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.216E+005 hours (2.173E+004 days) Half-Life from Model Lake : 5.69E+006 hours (2.371E+005 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0118 1.6 1000 Water 18.3 900 1000 Soil 81.5 1.8e+003 1000 Sediment 0.122 8.1e+003 0 Persistence Time: 1.45e+003 hr
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