2,2,5,5-Tetramethyltetrahydrofuran
CC1(CCC(O1)(C)C)C
InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3
BBLDTXFLAHKYFJ-UHFFFAOYSA-N
CSID:25151, http://www.chemspider.com/Chemical-Structure.25151.html (accessed 12:05, Apr 19, 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) = 2.68 Log Kow (Exper. database match) = 2.06 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 126.31 (Adapted Stein & Brown method) Melting Pt (deg C): -26.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 26.3 (Mean VP of Antoine & Grain methods) BP (exp database): 112 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1627 log Kow used: 2.06 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3390.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-004 atm-m3/mole Group Method: 4.77E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.727E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (exp database) Log Kaw used: -1.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0287 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4829 (weeks-months) Biowin4 (Primary Survey Model) : 3.3461 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5085 Biowin6 (MITI Non-Linear Model): 0.5164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6479 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): 3.31E+003 Pa (24.8 mm Hg) Log Koa (Koawin est ): 4.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E-010 Octanol/air (Koa) model: 2.63E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.28E-008 Mackay model : 7.26E-008 Octanol/air (Koa) model: 2.1E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0507 E-12 cm3/molecule-sec Half-Life = 1.517 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.27E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.57 Log Koc: 1.440 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 = 0.886 (BCF = 7.695) log Kow used: 2.06 (expkow database) Volatilization from Water: Henry LC: 0.000262 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.686 hours Half-Life from Model Lake : 135.2 hours (5.632 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 percent Total to Air: 10.92 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.91 36.4 1000 Water 31.4 900 1000 Soil 62.6 1.8e+003 1000 Sediment 0.13 8.1e+003 0 Persistence Time: 398 hr
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