- Double-bond stereo
1-Cyclohexylethyl (2E)-2-butenoate
C/C=C/C(=O)OC(C)C1CCCCC1
InChI=1S/C12H20O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
ZNPGEERBEOWCEF-XVNBXDOJSA-N
CSID:4941860, http://www.chemspider.com/Chemical-Structure.4941860.html (accessed 05:35, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 250.37 (Adapted Stein & Brown method) Melting Pt (deg C): 7.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0267 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.372 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-004 atm-m3/mole Group Method: 1.12E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.358E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -1.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8283 Biowin2 (Non-Linear Model) : 0.9866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9056 (weeks ) Biowin4 (Primary Survey Model) : 3.7935 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5455 Biowin6 (MITI Non-Linear Model): 0.5877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0247 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): 3.48 Pa (0.0261 mm Hg) Log Koa (Koawin est ): 6.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E-007 Octanol/air (Koa) model: 2.7E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.11E-005 Mackay model : 6.9E-005 Octanol/air (Koa) model: 2.16E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.5365 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 37.1965 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.451 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 787.8 Log Koc: 2.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.640E-003 L/mol-sec Kb Half-Life at pH 8: 3.307 years Kb Half-Life at pH 7: 33.074 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.625 (BCF = 422) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 0.000112 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.754 hours Half-Life from Model Lake : 213 hours (8.874 days) Removal In Wastewater Treatment: Total removal: 48.39 percent Total biodegradation: 0.43 percent Total sludge adsorption: 45.13 percent Total to Air: 2.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.742 6.44 1000 Water 19.3 360 1000 Soil 74.9 720 1000 Sediment 4.97 3.24e+003 0 Persistence Time: 460 hr
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