Try beta.chemspider
3-Methyl-1-(3-methylbutoxy)butane
CC(C)CCOCCC(C)C
InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
AQZGPSLYZOOYQP-UHFFFAOYSA-N
CSID:10524, http://www.chemspider.com/Chemical-Structure.10524.html (accessed 12:52, Apr 25, 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) = 3.85 Log Kow (Exper. database match) = 4.25 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 161.01 (Adapted Stein & Brown method) Melting Pt (deg C): -49.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87 (Mean VP of Antoine & Grain methods) BP (exp database): 172.5 deg C VP (exp database): 1.40E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 16.35 log Kow used: 4.25 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 200 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 171.02 mg/L Wat Sol (Exper. database match) = 200.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-003 atm-m3/mole Group Method: 1.04E-002 atm-m3/mole Exper Database: 1.46E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.382E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (exp database) Log Kaw used: -1.224 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3248 Biowin2 (Non-Linear Model) : 0.0649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8407 (weeks ) Biowin4 (Primary Survey Model) : 3.6096 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3407 Biowin6 (MITI Non-Linear Model): 0.3647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0328 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): 187 Pa (1.4 mm Hg) Log Koa (Koawin est ): 5.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E-008 Octanol/air (Koa) model: 7.31E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.8E-007 Mackay model : 1.29E-006 Octanol/air (Koa) model: 5.85E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4989 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 121.5 Log Koc: 2.085 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 = 2.572 (BCF = 373.7) log Kow used: 4.25 (expkow database) Volatilization from Water: Henry LC: 0.00146 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.788 hours Half-Life from Model Lake : 125 hours (5.209 days) Removal In Wastewater Treatment: Total removal: 59.84 percent Total biodegradation: 0.32 percent Total sludge adsorption: 36.86 percent Total to Air: 22.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.37 9.34 1000 Water 15.6 360 1000 Soil 79.6 720 1000 Sediment 3.44 3.24e+003 0 Persistence Time: 420 hr
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