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1-(1-Butoxypropoxy)butane
CCCCOC(CC)OCCCC
InChI=1S/C11H24O2/c1-4-7-9-12-11(6-3)13-10-8-5-2/h11H,4-10H2,1-3H3
MVRQPLODTYELJC-UHFFFAOYSA-N
CSID:122887, http://www.chemspider.com/Chemical-Structure.122887.html (accessed 23:20, Jun 15, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.94 (Adapted Stein & Brown method) Melting Pt (deg C): -9.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.252 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 37.5 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-004 atm-m3/mole Group Method: 5.60E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.665E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -1.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1800 Biowin2 (Non-Linear Model) : 0.0554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3624 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0947 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4513 Biowin6 (MITI Non-Linear Model): 0.4601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5365 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): 31.3 Pa (0.235 mm Hg) Log Koa (Koawin est ): 5.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E-008 Octanol/air (Koa) model: 5.62E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.46E-006 Mackay model : 7.66E-006 Octanol/air (Koa) model: 4.5E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.7391 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.695 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.56E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.46 Log Koc: 1.469 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 = 2.119 (BCF = 131.4) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 0.000488 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.047 hours Half-Life from Model Lake : 148.3 hours (6.179 days) Removal In Wastewater Treatment: Total removal: 30.79 percent Total biodegradation: 0.19 percent Total sludge adsorption: 15.69 percent Total to Air: 14.90 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.63 7.39 1000 Water 21.7 208 1000 Soil 75.7 416 1000 Sediment 0.89 1.87e+003 0 Persistence Time: 257 hr
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