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- Double-bond stereo
2-(2-Hydroxy-4-methylphenyl)-2-methoxypropyl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)OCC(C)(c1ccc(cc1O)C)OC
InChI=1S/C16H22O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h6-9,17H,10H2,1-5H3/b12-6-
DLYGIKVZDGBGDN-SDQBBNPISA-N
CSID:10213948, http://www.chemspider.com/Chemical-Structure.10213948.html (accessed 05:55, Jun 7, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.40 (Adapted Stein & Brown method) Melting Pt (deg C): 123.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-006 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 55.85 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1332.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.036E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -8.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4284 Biowin2 (Non-Linear Model) : 0.3702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4850 (weeks-months) Biowin4 (Primary Survey Model) : 3.4831 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4845 Biowin6 (MITI Non-Linear Model): 0.2535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5267 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): 0.00199 Pa (1.49E-005 mm Hg) Log Koa (Koawin est ): 12.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00151 Octanol/air (Koa) model: 0.514 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0517 Mackay model : 0.108 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.8748 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.905 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1033 Log Koc: 3.014 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.464E-004 L/mol-sec Kb Half-Life at pH 8: 33.978 years Kb Half-Life at pH 7: 339.775 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.597 (BCF = 39.58) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 4.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.251E+007 hours (9.378E+005 days) Half-Life from Model Lake : 2.455E+008 hours (1.023E+007 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.000338 1.22 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.987 8.1e+003 0 Persistence Time: 1.84e+003 hr
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