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Ethyl 2-(8-methoxy-8-oxooctyl)-3-octyl-2-cyclopropene-1-carboxylate
CCCCCCCCC1=C(C1C(=O)OCC)CCCCCCCC(=O)OC
InChI=1S/C23H40O4/c1-4-6-7-8-10-13-16-19-20(22(19)23(25)27-5-2)17-14-11-9-12-15-18-21(24)26-3/h22H,4-18H2,1-3H3
KDCYJIUCYSSFBF-UHFFFAOYSA-N
CSID:472963, http://www.chemspider.com/Chemical-Structure.472963.html (accessed 23:42, Apr 24, 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) = 8.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.31 (Adapted Stein & Brown method) Melting Pt (deg C): 86.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-006 (Modified Grain method) Subcooled liquid VP: 5.84E-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): 0.0002381 log Kow used: 8.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00050621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.155E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.46 (KowWin est) Log Kaw used: -2.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0232 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9369 (weeks ) Biowin4 (Primary Survey Model) : 4.0257 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0223 Biowin6 (MITI Non-Linear Model): 0.9428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0526 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): 0.000779 Pa (5.84E-006 mm Hg) Log Koa (Koawin est ): 11.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00385 Octanol/air (Koa) model: 0.0468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.236 Octanol/air (Koa) model: 0.789 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.9917 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.987 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.953E+004 Log Koc: 4.998 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.101E-001 L/mol-sec Kb Half-Life at pH 8: 72.890 days Kb Half-Life at pH 7: 1.996 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.303 (BCF = 20.09) log Kow used: 8.47 (estimated) Volatilization from Water: Henry LC: 3.7E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 32.86 hours (1.369 days) Half-Life from Model Lake : 522.1 hours (21.75 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00796 0.205 1000 Water 3.76 360 1000 Soil 28 720 1000 Sediment 68.2 3.24e+003 0 Persistence Time: 1.24e+003 hr
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