- Double-bond stereo
2-Methoxy-4-[(1Z)-1-propen-1-yl]phenyl formate
C/C=C\c1ccc(c(c1)OC)OC=O
InChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3-8H,1-2H3/b4-3-
QUUXIMKMPYPPDM-ARJAWSKDSA-N
CSID:20127079, http://www.chemspider.com/Chemical-Structure.20127079.html (accessed 13:24, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.22 (Adapted Stein & Brown method) Melting Pt (deg C): 57.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0034 (Modified Grain method) Subcooled liquid VP: 0.00683 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): 396.7 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 203.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.168E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -3.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9621 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8565 (weeks ) Biowin4 (Primary Survey Model) : 3.8765 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7171 Biowin6 (MITI Non-Linear Model): 0.7688 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5935 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): 0.911 Pa (0.00683 mm Hg) Log Koa (Koawin est ): 6.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29E-006 Octanol/air (Koa) model: 3.92E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000119 Mackay model : 0.000263 Octanol/air (Koa) model: 3.13E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.8536 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 82.4536 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.715 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.557 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): 0.000191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 196.7 Log Koc: 2.294 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.697E+002 L/mol-sec Kb Half-Life at pH 8: 1.134 hours Kb Half-Life at pH 7: 11.345 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.177 (BCF = 15.04) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 4.22E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 193.8 hours (8.074 days) Half-Life from Model Lake : 2230 hours (92.92 days) Removal In Wastewater Treatment: Total removal: 3.17 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 0.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.206 1.85 1000 Water 27.8 360 1000 Soil 71.8 720 1000 Sediment 0.176 3.24e+003 0 Persistence Time: 436 hr
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