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2-Methyl-5-oxo-1,1'-bi(cyclopentane)-1,2'-dien-3-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)C3CCC=C3
InChI=1S/C21H28O3/c1-12(2)10-15-19(21(15,4)5)20(23)24-17-11-16(22)18(13(17)3)14-8-6-7-9-14/h6,8,10,14-15,17,19H,7,9,11H2,1-5H3
YJXNJQHBVKTWCC-UHFFFAOYSA-N
CSID:7049, http://www.chemspider.com/Chemical-Structure.7049.html (accessed 05:55, May 14, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.71 (Adapted Stein & Brown method) Melting Pt (deg C): 148.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.75E-006 (Modified Grain method) MP (exp database): < 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03965 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.094162 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 : 5.62E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.357E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -4.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5883 Biowin2 (Non-Linear Model) : 0.5617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3789 (weeks-months) Biowin4 (Primary Survey Model) : 3.4272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3937 Biowin6 (MITI Non-Linear Model): 0.0520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5389 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): 0.0009 Pa (6.75E-006 mm Hg) Log Koa (Koawin est ): 10.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00333 Octanol/air (Koa) model: 0.0182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.211 Octanol/air (Koa) model: 0.592 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.5852 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 111.059372 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.859 Min Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.092E+004 Log Koc: 4.038 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 = 2.449 (BCF = 281.5) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 5.62E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1890 hours (78.75 days) Half-Life from Model Lake : 2.077E+004 hours (865.4 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.00359 0.199 1000 Water 3.28 900 1000 Soil 32.7 1.8e+003 1000 Sediment 64 8.1e+003 0 Persistence Time: 2.65e+003 hr
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