Try beta.chemspider
2-Furylmethyl octanoate
CCCCCCCC(=O)OCc1ccco1
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3
JNIWCVWKECYDSV-UHFFFAOYSA-N
CSID:55835, http://www.chemspider.com/Chemical-Structure.55835.html (accessed 05:25, Jun 1, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.18 (Adapted Stein & Brown method) Melting Pt (deg C): 58.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0017 (Modified Grain method) Subcooled liquid VP: 0.00346 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): 5.737 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.745E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -2.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9234 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1420 (weeks ) Biowin4 (Primary Survey Model) : 4.0222 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6544 Biowin6 (MITI Non-Linear Model): 0.7906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4729 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): 0.461 Pa (0.00346 mm Hg) Log Koa (Koawin est ): 6.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E-006 Octanol/air (Koa) model: 1.95E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000235 Mackay model : 0.00052 Octanol/air (Koa) model: 0.000156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.4552 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.173 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000377 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2990 Log Koc: 3.476 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 = 2.686 (BCF = 485.1) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 7.73E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.87 hours Half-Life from Model Lake : 266 hours (11.08 days) Removal In Wastewater Treatment: Total removal: 51.95 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.63 percent Total to Air: 1.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.271 2.35 1000 Water 19.9 360 1000 Soil 73.7 720 1000 Sediment 6.1 3.24e+003 0 Persistence Time: 468 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight