Diethyl [2-(2,2,3-trimethyl-3-cyclopenten-1-yl)ethylidene]malonate
CCOC(=O)C(=CCC1CC=C(C1(C)C)C)C(=O)OCC
InChI=1S/C17H26O4/c1-6-20-15(18)14(16(19)21-7-2)11-10-13-9-8-12(3)17(13,4)5/h8,11,13H,6-7,9-10H2,1-5H3
ZTVHSXBMFVUOBU-UHFFFAOYSA-N
CSID:2287660, http://www.chemspider.com/Chemical-Structure.2287660.html (accessed 14:44, Mar 29, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.00 (Adapted Stein & Brown method) Melting Pt (deg C): 2.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000391 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.487 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7163 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.110E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -4.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7718 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6169 (weeks-months) Biowin4 (Primary Survey Model) : 3.7275 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7863 Biowin6 (MITI Non-Linear Model): 0.7043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2981 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): 0.0521 Pa (0.000391 mm Hg) Log Koa (Koawin est ): 9.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75E-005 Octanol/air (Koa) model: 0.000551 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00207 Mackay model : 0.00458 Octanol/air (Koa) model: 0.0422 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.5337 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.216 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.00333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1728 Log Koc: 3.238 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 = 3.298 (BCF = 1986) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 1.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 596.2 hours (24.84 days) Half-Life from Model Lake : 6647 hours (277 days) Removal In Wastewater Treatment: Total removal: 82.89 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.16 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0421 1.39 1000 Water 9.99 900 1000 Soil 55.7 1.8e+003 1000 Sediment 34.3 8.1e+003 0 Persistence Time: 1.56e+003 hr
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