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3-(3,3-Difluoro-2-propen-1-yl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C(F)F
InChI=1S/C19H24F2O3/c1-10(2)8-13-17(19(13,4)5)18(23)24-15-9-14(22)12(11(15)3)6-7-16(20)21/h7-8,13,15,17H,6,9H2,1-5H3
IHSYBNIZVMLDJH-UHFFFAOYSA-N
CSID:139590, http://www.chemspider.com/Chemical-Structure.139590.html (accessed 20:09, May 21, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.56 (Adapted Stein & Brown method) Melting Pt (deg C): 129.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-006 (Modified Grain method) Subcooled liquid VP: 2.9E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1492 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.819E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -4.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5835 Biowin2 (Non-Linear Model) : 0.5267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3570 (weeks-months) Biowin4 (Primary Survey Model) : 3.4128 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3902 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2388 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): 0.00387 Pa (2.9E-005 mm Hg) Log Koa (Koawin est ): 9.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000776 Octanol/air (Koa) model: 0.000828 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0273 Mackay model : 0.0584 Octanol/air (Koa) model: 0.0621 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.7848 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 91.241371 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.087 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8771 Log Koc: 3.943 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.024E-003 L/mol-sec Kb Half-Life at pH 8: 2.434 years Kb Half-Life at pH 7: 24.338 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.877 (BCF = 75.33) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 2.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 482.7 hours (20.11 days) Half-Life from Model Lake : 5420 hours (225.8 days) Removal In Wastewater Treatment: Total removal: 88.16 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.40 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 0.00635 0.244 1000 Water 7.33 900 1000 Soil 46.7 1.8e+003 1000 Sediment 46 8.1e+003 0 Persistence Time: 1.86e+003 hr
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