- Double-bond stereo
5-[(3Z)-3-Hexen-1-yl]-5-methyldihydro-2(3H)-furanone
O=C1OC(CC\C=C/CC)(CC1)C
InChI=1S/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4-
NIKDJTTZUYNCMM-PLNGDYQASA-N
CSID:9507798, http://www.chemspider.com/Chemical-Structure.9507798.html (accessed 00:52, Apr 18, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.75 (Adapted Stein & Brown method) Melting Pt (deg C): 29.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00249 (Modified Grain method) Subcooled liquid VP: 0.00272 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): 215.6 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-004 atm-m3/mole Group Method: 5.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.770E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -1.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7595 Biowin2 (Non-Linear Model) : 0.9902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0228 (weeks ) Biowin4 (Primary Survey Model) : 3.9294 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7822 Biowin6 (MITI Non-Linear Model): 0.8772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1123 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): 0.363 Pa (0.00272 mm Hg) Log Koa (Koawin est ): 4.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E-006 Octanol/air (Koa) model: 5.92E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000299 Mackay model : 0.000661 Octanol/air (Koa) model: 4.73E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.3627 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.9627 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.092 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.861 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00048 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389.8 Log Koc: 2.591 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.460 (BCF = 28.87) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 15.17 hours Half-Life from Model Lake : 278.7 hours (11.61 days) Removal In Wastewater Treatment: Total removal: 7.17 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.17 percent Total to Air: 2.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.185 1.41 1000 Water 24 360 1000 Soil 75.5 720 1000 Sediment 0.283 3.24e+003 0 Persistence Time: 423 hr
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