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Ethyl 4-methylenecyclohexanecarboxylate
CCOC(=O)C1CCC(=C)CC1
InChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h9H,2-7H2,1H3
DLVGFWIRQAUWDC-UHFFFAOYSA-N
CSID:10333885, http://www.chemspider.com/Chemical-Structure.10333885.html (accessed 00:43, Apr 30, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.49 (Adapted Stein & Brown method) Melting Pt (deg C): 2.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.174 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 58.88 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 314.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-004 atm-m3/mole Group Method: 8.88E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.542E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -1.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8416 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9676 (weeks ) Biowin4 (Primary Survey Model) : 3.8340 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7089 Biowin6 (MITI Non-Linear Model): 0.8081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3667 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): 21.5 Pa (0.161 mm Hg) Log Koa (Koawin est ): 5.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E-007 Octanol/air (Koa) model: 4.22E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.05E-006 Mackay model : 1.12E-005 Octanol/air (Koa) model: 3.37E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.0953 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.172 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 231.6 Log Koc: 2.365 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.029 (BCF = 107) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 8.88E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.876 hours Half-Life from Model Lake : 216.5 hours (9.021 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.18 percent Total sludge adsorption: 13.50 percent Total to Air: 3.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.454 3.65 1000 Water 21.3 360 1000 Soil 77.3 720 1000 Sediment 1.02 3.24e+003 0 Persistence Time: 440 hr
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