Try beta.chemspider
2-Hexylfuran
CCCCCCc1ccco1
InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
XBLCAKKYMZVLPU-UHFFFAOYSA-N
CSID:69820, http://www.chemspider.com/Chemical-Structure.69820.html (accessed 06:51, Jul 6, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.09 (Adapted Stein & Brown method) Melting Pt (deg C): -7.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.438 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.87 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.326E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: 0.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8382 Biowin2 (Non-Linear Model) : 0.9633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0862 (weeks ) Biowin4 (Primary Survey Model) : 3.8286 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4263 Biowin6 (MITI Non-Linear Model): 0.5260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1347 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): 53.3 Pa (0.4 mm Hg) Log Koa (Koawin est ): 4.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.62E-008 Octanol/air (Koa) model: 5.74E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.03E-006 Mackay model : 4.5E-006 Octanol/air (Koa) model: 4.59E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.3404 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.196 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3249 Log Koc: 3.512 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 = 2.661 (BCF = 458.6) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 0.0245 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.289 hours Half-Life from Model Lake : 117.5 hours (4.897 days) Removal In Wastewater Treatment: Total removal: 92.95 percent Total biodegradation: 0.15 percent Total sludge adsorption: 31.63 percent Total to Air: 61.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.611 2.39 1000 Water 19.2 360 1000 Soil 74.7 720 1000 Sediment 5.51 3.24e+003 0 Persistence Time: 320 hr
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