- Double-bond stereo
Methyl (2E)-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]acrylate
CC(=CCc1cc(ccc1O)/C=C/C(=O)OC)C
InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+
LZEOAWXRNGQEHO-RMKNXTFCSA-N
CSID:4943161, http://www.chemspider.com/Chemical-Structure.4943161.html (accessed 00:54, Sep 30, 2023)
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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.91 (Adapted Stein & Brown method) Melting Pt (deg C): 114.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-006 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 23.02 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 193.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.590E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -7.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9749 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7766 (weeks ) Biowin4 (Primary Survey Model) : 3.6925 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3761 Biowin6 (MITI Non-Linear Model): 0.2191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2213 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): 0.00331 Pa (2.48E-005 mm Hg) Log Koa (Koawin est ): 11.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000907 Octanol/air (Koa) model: 0.0667 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0317 Mackay model : 0.0677 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.3769 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 149.0369 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.877 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.861 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.624 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.610 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0497 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7030 Log Koc: 3.847 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.557 (BCF = 360.5) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.006E+005 hours (2.502E+004 days) Half-Life from Model Lake : 6.552E+006 hours (2.73E+005 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.0169 0.46 1000 Water 18.3 360 1000 Soil 77.9 720 1000 Sediment 3.85 3.24e+003 0 Persistence Time: 646 hr
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