Try beta.chemspider
Heptyl 2-butenoate
CCCCCCCOC(=O)C=CC
InChI=1S/C11H20O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h4,9H,3,5-8,10H2,1-2H3
DOBPEHKISOHXTE-UHFFFAOYSA-N
CSID:77675, http://www.chemspider.com/Chemical-Structure.77675.html (accessed 21:48, Apr 23, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.33 (Adapted Stein & Brown method) Melting Pt (deg C): 0.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0592 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 16.97 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-004 atm-m3/mole Group Method: 3.46E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.459E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -1.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9424 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2305 (weeks ) Biowin4 (Primary Survey Model) : 4.0799 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8173 Biowin6 (MITI Non-Linear Model): 0.9109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5400 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): 7.51 Pa (0.0563 mm Hg) Log Koa (Koawin est ): 5.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E-007 Octanol/air (Koa) model: 9.31E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.44E-005 Mackay model : 3.2E-005 Octanol/air (Koa) model: 7.45E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.6824 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 31.3424 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.475 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.095 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): 2.32E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 466.3 Log Koc: 2.669 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.497E-003 L/mol-sec Kb Half-Life at pH 8: 2.929 years Kb Half-Life at pH 7: 29.295 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.447 (BCF = 279.8) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 0.000346 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.682 hours Half-Life from Model Lake : 154 hours (6.417 days) Removal In Wastewater Treatment: Total removal: 41.65 percent Total biodegradation: 0.32 percent Total sludge adsorption: 32.32 percent Total to Air: 9.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 7.55 1000 Water 17.5 360 1000 Soil 78.8 720 1000 Sediment 2.71 3.24e+003 0 Persistence Time: 433 hr
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