- Double-bond stereo
2-Methyl-4-oxo-3-[(2E)-2-penten-1-yl]-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
CC/C=C/CC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C
InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+
NZKIRHFOLVYKFT-CMDGGOBGSA-N
CSID:4521837, http://www.chemspider.com/Chemical-Structure.4521837.html (accessed 20:14, Nov 30, 2023)
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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.66 (Adapted Stein & Brown method) Melting Pt (deg C): 143.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-007 (Modified Grain method) Subcooled liquid VP: 7.57E-006 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): 0.02676 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059077 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 : 1.27E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.848E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -4.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6957 Biowin2 (Non-Linear Model) : 0.8873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6728 (weeks-months) Biowin4 (Primary Survey Model) : 3.6933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4350 Biowin6 (MITI Non-Linear Model): 0.0812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6836 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): 0.00101 Pa (7.57E-006 mm Hg) Log Koa (Koawin est ): 10.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00297 Octanol/air (Koa) model: 0.0124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0969 Mackay model : 0.192 Octanol/air (Koa) model: 0.499 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.4538 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 261.0537 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.506 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.500 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 104.059372 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 111.059372 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.264 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.248 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.046E+004 Log Koc: 4.020 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 = 2.593 (BCF = 391.4) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 1.27E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 839.9 hours (35 days) Half-Life from Model Lake : 9315 hours (388.1 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00361 0.21 1000 Water 2.82 900 1000 Soil 31.1 1.8e+003 1000 Sediment 66.1 8.1e+003 0 Persistence Time: 2.78e+003 hr
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