Diethyl bis(3-methyl-2-buten-1-yl)malonate
CCOC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)OCC
InChI=1S/C17H28O4/c1-7-20-15(18)17(11-9-13(3)4,12-10-14(5)6)16(19)21-8-2/h9-10H,7-8,11-12H2,1-6H3
LNKZBZDCNANDRH-UHFFFAOYSA-N
CSID:9689678, http://www.chemspider.com/Chemical-Structure.9689678.html (accessed 21:02, Apr 19, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.93 (Adapted Stein & Brown method) Melting Pt (deg C): 1.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000573 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3289 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.795E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -3.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7709 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6124 (weeks-months) Biowin4 (Primary Survey Model) : 3.7246 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7979 Biowin6 (MITI Non-Linear Model): 0.7598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3250 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): 0.0764 Pa (0.000573 mm Hg) Log Koa (Koawin est ): 8.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E-005 Octanol/air (Koa) model: 0.000107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00142 Mackay model : 0.00313 Octanol/air (Koa) model: 0.00846 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.9650 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.713 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1638 Log Koc: 3.214 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.169E-002 L/mol-sec Kb Half-Life at pH 8: 1.880 years Kb Half-Life at pH 7: 18.796 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.441 (BCF = 2762) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 1.35E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 76.42 hours (3.184 days) Half-Life from Model Lake : 978.1 hours (40.75 days) Removal In Wastewater Treatment: Total removal: 86.58 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.79 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0077 0.261 1000 Water 8.11 900 1000 Soil 50.9 1.8e+003 1000 Sediment 41 8.1e+003 0 Persistence Time: 1.7e+003 hr
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