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1-(2-{2-[(2-Methyl-2-propanyl)oxy]ethoxy}ethoxy)butane
CCCCOCCOCCOC(C)(C)C
InChI=1S/C12H26O3/c1-5-6-7-13-8-9-14-10-11-15-12(2,3)4/h5-11H2,1-4H3
WQQZDUVVRLTLIJ-UHFFFAOYSA-N
CSID:94183, http://www.chemspider.com/Chemical-Structure.94183.html (accessed 17:48, May 3, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 245.29 (Adapted Stein & Brown method) Melting Pt (deg C): 25.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.054 (Modified Grain method) Subcooled liquid VP: 0.0543 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 343.2 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-006 atm-m3/mole Group Method: 1.77E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.520E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -4.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4740 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7769 (weeks ) Biowin4 (Primary Survey Model) : 3.6191 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4822 Biowin6 (MITI Non-Linear Model): 0.3507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7240 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): 7.24 Pa (0.0543 mm Hg) Log Koa (Koawin est ): 6.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14E-007 Octanol/air (Koa) model: 1.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.5E-005 Mackay model : 3.31E-005 Octanol/air (Koa) model: 9.44E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.8040 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.070 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.112 (BCF = 12.95) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 1.77E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.888E+004 hours (2037 days) Half-Life from Model Lake : 5.333E+005 hours (2.222E+004 days) Removal In Wastewater Treatment: Total removal: 2.74 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.211 6.14 1000 Water 22.6 360 1000 Soil 77.1 720 1000 Sediment 0.125 3.24e+003 0 Persistence Time: 602 hr
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