2,5-Dimethyltetrahydrofuran
CC1CCC(O1)C
InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3
OXMIDRBAFOEOQT-UHFFFAOYSA-N
CSID:13255, http://www.chemspider.com/Chemical-Structure.13255.html (accessed 14:55, Mar 29, 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) = 1.77 Log Kow (Exper. database match) = 1.22 Exper. Ref: Funasaki,N et al. (1985) Log Kow (Exper. database match) = 1.34 Exper. Ref: Funasaki,N et al. (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 104.17 (Adapted Stein & Brown method) Melting Pt (deg C): -67.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 36.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8378 log Kow used: 1.34 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.18e+005 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14563 mg/L Wat Sol (Exper. database match) = 118000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-004 atm-m3/mole Group Method: 5.73E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.726E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (exp database) Log Kaw used: -2.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3525 Biowin2 (Non-Linear Model) : 0.1367 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9692 (weeks ) Biowin4 (Primary Survey Model) : 3.6935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4808 Biowin6 (MITI Non-Linear Model): 0.4452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2586 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): 4.6E+003 Pa (34.5 mm Hg) Log Koa (Koawin est ): 3.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52E-010 Octanol/air (Koa) model: 8.81E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-008 Mackay model : 5.22E-008 Octanol/air (Koa) model: 7.05E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7747 E-12 cm3/molecule-sec Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.178 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.79E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.8 Log Koc: 1.107 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 = 0.332 (BCF = 2.147) log Kow used: 1.34 (expkow database) Volatilization from Water: Henry LC: 0.000149 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.954 hours Half-Life from Model Lake : 138 hours (5.748 days) Removal In Wastewater Treatment: Total removal: 8.71 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.73 percent Total to Air: 6.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.77 12.4 1000 Water 43.7 360 1000 Soil 52.5 720 1000 Sediment 0.0964 3.24e+003 0 Persistence Time: 234 hr
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