2-Isopropoxy-2-methylpropane
CC(C)OC(C)(C)C
InChI=1S/C7H16O/c1-6(2)8-7(3,4)5/h6H,1-5H3
HNFSPSWQNZVCTB-UHFFFAOYSA-N
CSID:26504, http://www.chemspider.com/Chemical-Structure.26504.html (accessed 10:48, 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) = 2.34 Log Kow (Exper. database match) = 2.14 Exper. Ref: Bintein,S et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 82.40 (Adapted Stein & Brown method) Melting Pt (deg C): -80.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 71.3 (Mean VP of Antoine & Grain methods) MP (exp database): -88 deg C BP (exp database): 87.6 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1541 log Kow used: 2.14 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 500 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7530.3 mg/L Wat Sol (Exper. database match) = 500.00 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 : 3.55E-003 atm-m3/mole Group Method: 4.55E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.075E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (exp database) Log Kaw used: -0.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1609 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7216 (weeks-months) Biowin4 (Primary Survey Model) : 3.5169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3869 Biowin6 (MITI Non-Linear Model): 0.3682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3191 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): 9.16E+003 Pa (68.7 mm Hg) Log Koa (Koawin est ): 2.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E-010 Octanol/air (Koa) model: 2.33E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.18E-008 Mackay model : 2.62E-008 Octanol/air (Koa) model: 1.87E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5966 E-12 cm3/molecule-sec Half-Life = 0.787 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.440 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.9E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.99 Log Koc: 1.176 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 = 0.948 (BCF = 8.867) log Kow used: 2.14 (expkow database) Volatilization from Water: Henry LC: 0.00455 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.239 hours Half-Life from Model Lake : 103.9 hours (4.329 days) Removal In Wastewater Treatment: Total removal: 64.69 percent Total biodegradation: 0.05 percent Total sludge adsorption: 1.19 percent Total to Air: 63.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 14 18.9 1000 Water 63.2 900 1000 Soil 22.5 1.8e+003 1000 Sediment 0.291 8.1e+003 0 Persistence Time: 129 hr
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