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- Double-bond stereo
Methyl (2E)-4,4-dimethyl-2-pentenoate
CC(C)(C)/C=C/C(=O)OC
InChI=1S/C8H14O2/c1-8(2,3)6-5-7(9)10-4/h5-6H,1-4H3/b6-5+
QXLWRINPDMKVHW-AATRIKPKSA-N
CSID:4519289, http://www.chemspider.com/Chemical-Structure.4519289.html (accessed 10:44, May 12, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 155.17 (Adapted Stein & Brown method) Melting Pt (deg C): -38.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 597.8 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2433.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.859E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -1.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6701 Biowin2 (Non-Linear Model) : 0.9660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8130 (weeks ) Biowin4 (Primary Survey Model) : 3.7181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7145 Biowin6 (MITI Non-Linear Model): 0.8023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2084 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): 384 Pa (2.88 mm Hg) Log Koa (Koawin est ): 4.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E-009 Octanol/air (Koa) model: 5.6E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.82E-007 Mackay model : 6.25E-007 Octanol/air (Koa) model: 4.48E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4594 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 23.1194 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.273 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.552 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 4.54E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.21 Log Koc: 1.683 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec Kb Half-Life at pH 8: 2.348 years Kb Half-Life at pH 7: 23.480 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.227 (BCF = 16.86) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 0.000339 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.276 hours Half-Life from Model Lake : 135.7 hours (5.655 days) Removal In Wastewater Treatment: Total removal: 16.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.72 percent Total to Air: 13.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.54 12.1 1000 Water 25.2 360 1000 Soil 72 720 1000 Sediment 0.176 3.24e+003 0 Persistence Time: 318 hr
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