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- Double-bond stereo
(2E)-6-Methylene-2-[(4-methyl-2-furyl)methylene]-7-octen-1-yl acetate
O=C(OC/C(=C/c1occ(c1)C)CCCC(=C)/C=C)C
InChI=1S/C17H22O3/c1-5-13(2)7-6-8-16(12-19-15(4)18)10-17-9-14(3)11-20-17/h5,9-11H,1-2,6-8,12H2,3-4H3/b16-10+
FEZGASWANGXKMU-MHWRWJLKSA-N
CSID:9922463, http://www.chemspider.com/Chemical-Structure.9922463.html (accessed 04:35, Apr 30, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.68 (Adapted Stein & Brown method) Melting Pt (deg C): 83.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-005 (Modified Grain method) Subcooled liquid VP: 0.000244 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): 0.1193 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46951 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.055E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -2.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8458 Biowin2 (Non-Linear Model) : 0.9775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6582 (weeks-months) Biowin4 (Primary Survey Model) : 3.6123 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5328 Biowin6 (MITI Non-Linear Model): 0.3793 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0286 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): 0.0325 Pa (0.000244 mm Hg) Log Koa (Koawin est ): 8.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E-005 Octanol/air (Koa) model: 0.000126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00332 Mackay model : 0.00732 Octanol/air (Koa) model: 0.01 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.6852 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.957 Min Ozone Reaction: OVERALL Ozone Rate Constant = 90.125000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.311 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.343E+004 Log Koc: 4.370 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.141 days Kb Half-Life at pH 7: 231.410 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.953 (BCF = 8967) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 5.2E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 20.34 hours Half-Life from Model Lake : 360.8 hours (15.03 days) Removal In Wastewater Treatment: Total removal: 92.33 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00488 0.226 1000 Water 3.84 900 1000 Soil 36.5 1.8e+003 1000 Sediment 59.6 8.1e+003 0 Persistence Time: 2.37e+003 hr
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