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- Double-bond stereo
Isopropyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
CC(C)OC(=O)/C=C/c1ccc(c(c1)OC)O
InChI=1S/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3/b7-5+
KBTWMQRNUHIETA-FNORWQNLSA-N
CSID:4939505, http://www.chemspider.com/Chemical-Structure.4939505.html (accessed 15:17, May 21, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.10 (Adapted Stein & Brown method) Melting Pt (deg C): 108.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-005 (Modified Grain method) Subcooled liquid VP: 7.54E-005 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): 166 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1603.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-011 atm-m3/mole Group Method: 2.56E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.154E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -8.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0570 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8155 (weeks ) Biowin4 (Primary Survey Model) : 3.8526 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6000 Biowin6 (MITI Non-Linear Model): 0.5837 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4288 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): 0.0101 Pa (7.54E-005 mm Hg) Log Koa (Koawin est ): 11.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000298 Octanol/air (Koa) model: 0.0545 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0107 Mackay model : 0.0233 Octanol/air (Koa) model: 0.813 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2513 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 53.9113 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.381 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 867 Log Koc: 2.938 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec Kb Half-Life at pH 8: 2.579 years Kb Half-Life at pH 7: 25.792 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.310 (BCF = 20.42) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 2.56E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.515E+006 hours (1.465E+005 days) Half-Life from Model Lake : 3.835E+007 hours (1.598E+006 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 0.0046 4.2 1000 Water 18.2 360 1000 Soil 81.6 720 1000 Sediment 0.152 3.24e+003 0 Persistence Time: 754 hr
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