1-[(2-Methyl-2-propanyl)oxy]butane
CCCCOC(C)(C)C
InChI=1S/C8H18O/c1-5-6-7-9-8(2,3)4/h5-7H2,1-4H3
JJNQHLLBFBGKEL-UHFFFAOYSA-N
CSID:120541, http://www.chemspider.com/Chemical-Structure.120541.html (accessed 06:59, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 120.80 (Adapted Stein & Brown method) Melting Pt (deg C): -55.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 18.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 304.7 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1462.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-003 atm-m3/mole Group Method: 3.88E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.024E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -0.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.615 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2627 Biowin2 (Non-Linear Model) : 0.1044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9889 (weeks ) Biowin4 (Primary Survey Model) : 3.7657 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5437 Biowin6 (MITI Non-Linear Model): 0.6045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3134 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): 2.27E+003 Pa (17 mm Hg) Log Koa (Koawin est ): 3.615 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-009 Octanol/air (Koa) model: 1.01E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.78E-008 Mackay model : 1.06E-007 Octanol/air (Koa) model: 8.09E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7728 E-12 cm3/molecule-sec Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.68E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.99 Log Koc: 1.518 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 = 1.535 (BCF = 34.27) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 0.00388 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.337 hours Half-Life from Model Lake : 110.3 hours (4.595 days) Removal In Wastewater Treatment: Total removal: 61.74 percent Total biodegradation: 0.06 percent Total sludge adsorption: 3.16 percent Total to Air: 58.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.72 18.6 1000 Water 33.1 360 1000 Soil 58.7 720 1000 Sediment 0.46 3.24e+003 0 Persistence Time: 193 hr
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