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- Double-bond stereo
(6-Oxo-1-cyclohexen-1-yl)methyl (2E)-2-butenoate
C/C=C/C(=O)OCC1=CCCCC1=O
InChI=1S/C11H14O3/c1-2-5-11(13)14-8-9-6-3-4-7-10(9)12/h2,5-6H,3-4,7-8H2,1H3/b5-2+
IQAJMALOOLNRLN-GORDUTHDSA-N
CSID:4943496, http://www.chemspider.com/Chemical-Structure.4943496.html (accessed 02:00, Apr 27, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.14 (Adapted Stein & Brown method) Melting Pt (deg C): 64.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00107 (Modified Grain method) Subcooled liquid VP: 0.00252 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): 823.5 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 821.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-008 atm-m3/mole Group Method: 6.58E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.321E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -5.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8361 Biowin2 (Non-Linear Model) : 0.9797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8877 (weeks ) Biowin4 (Primary Survey Model) : 3.7742 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7233 Biowin6 (MITI Non-Linear Model): 0.8088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0181 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): 0.336 Pa (0.00252 mm Hg) Log Koa (Koawin est ): 7.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-006 Octanol/air (Koa) model: 9.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000322 Mackay model : 0.000714 Octanol/air (Koa) model: 0.000729 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.0712 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 108.7312 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.210 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.180 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.962500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.454 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.224 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000518 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.54 Log Koc: 1.649 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.535E-002 L/mol-sec Kb Half-Life at pH 8: 316.506 days Kb Half-Life at pH 7: 8.665 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.882 (BCF = 7.622) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 6.58E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.24E+005 hours (5167 days) Half-Life from Model Lake : 1.353E+006 hours (5.637E+004 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.0699 1.42 1000 Water 26.1 360 1000 Soil 73.7 720 1000 Sediment 0.0975 3.24e+003 0 Persistence Time: 549 hr
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