2-Furylmethyl hexanoate
CCCCCC(=O)OCc1ccco1
InChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3
IBIDUABZZSJJNF-UHFFFAOYSA-N
CSID:484396, http://www.chemspider.com/Chemical-Structure.484396.html (accessed 17:43, Mar 28, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.69 (Adapted Stein & Brown method) Melting Pt (deg C): 37.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0146 (Modified Grain method) Subcooled liquid VP: 0.0188 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): 55.43 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.801E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -2.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9367 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2040 (weeks ) Biowin4 (Primary Survey Model) : 4.0626 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6391 Biowin6 (MITI Non-Linear Model): 0.7824 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4210 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): 2.51 Pa (0.0188 mm Hg) Log Koa (Koawin est ): 6.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-006 Octanol/air (Koa) model: 3.6E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.32E-005 Mackay model : 9.57E-005 Octanol/air (Koa) model: 2.88E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.6291 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 878.9 Log Koc: 2.944 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.184E+000 L/mol-sec Kb Half-Life at pH 8: 6.775 days Kb Half-Life at pH 7: 67.746 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.930 (BCF = 85.03) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 4.39E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 20.11 hours Half-Life from Model Lake : 336.9 hours (14.04 days) Removal In Wastewater Treatment: Total removal: 13.29 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.04 percent Total to Air: 2.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.281 2.41 1000 Water 22.8 360 1000 Soil 76.1 720 1000 Sediment 0.86 3.24e+003 0 Persistence Time: 447 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight