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1-{[2-(Hexyloxy)-2-propanyl]oxy}hexane
CCCCCCOC(C)(C)OCCCCCC
InChI=1S/C15H32O2/c1-5-7-9-11-13-16-15(3,4)17-14-12-10-8-6-2/h5-14H2,1-4H3
YJFSRNMEVMPSLO-UHFFFAOYSA-N
CSID:215073, http://www.chemspider.com/Chemical-Structure.215073.html (accessed 00:55, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.33 (Adapted Stein & Brown method) Melting Pt (deg C): 40.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00767 (Modified Grain method) Subcooled liquid VP: 0.0106 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): 0.1075 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.295E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -1.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0306 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0263 (weeks ) Biowin4 (Primary Survey Model) : 3.8603 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5513 Biowin6 (MITI Non-Linear Model): 0.5067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7065 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): 1.41 Pa (0.0106 mm Hg) Log Koa (Koawin est ): 7.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E-006 Octanol/air (Koa) model: 7.71E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.67E-005 Mackay model : 0.00017 Octanol/air (Koa) model: 0.000616 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2937 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.102 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 258.9 Log Koc: 2.413 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 = 2.645 (BCF = 441.3) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 0.00152 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.198 hours Half-Life from Model Lake : 155.1 hours (6.461 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.79 percent Total to Air: 0.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.426 8.2 1000 Water 5.6 360 1000 Soil 36.4 720 1000 Sediment 57.6 3.24e+003 0 Persistence Time: 951 hr
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