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Diethyl (2-methylpropylidene)malonate
CCOC(=O)C(=CC(C)C)C(=O)OCC
InChI=1S/C11H18O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h7-8H,5-6H2,1-4H3
KHLQZLQKIPCFJF-UHFFFAOYSA-N
CSID:309576, http://www.chemspider.com/Chemical-Structure.309576.html (accessed 22:12, Jun 15, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 234.14 (Adapted Stein & Brown method) Melting Pt (deg C): -57.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.063 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 210.3 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1302.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.446E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -4.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9939 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0061 (weeks ) Biowin4 (Primary Survey Model) : 3.9965 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8182 Biowin6 (MITI Non-Linear Model): 0.8907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6741 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): 7.97 Pa (0.0598 mm Hg) Log Koa (Koawin est ): 7.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E-007 Octanol/air (Koa) model: 3.8E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.36E-005 Mackay model : 3.01E-005 Octanol/air (Koa) model: 0.000304 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2432 E-12 cm3/molecule-sec Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.902 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.96 Log Koc: 1.740 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec Kb Half-Life at pH 8: 5.619 years Kb Half-Life at pH 7: 56.190 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.324 (BCF = 21.06) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 6.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1273 hours (53.04 days) Half-Life from Model Lake : 1.401E+004 hours (583.8 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.838 9.56 1000 Water 26.1 360 1000 Soil 72.8 720 1000 Sediment 0.226 3.24e+003 0 Persistence Time: 464 hr
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