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2-(Octyloxy)tetrahydro-2H-pyran
CCCCCCCCOC1CCCCO1
InChI=1S/C13H26O2/c1-2-3-4-5-6-8-11-14-13-10-7-9-12-15-13/h13H,2-12H2,1H3
YGDANXKCMJFKDT-UHFFFAOYSA-N
CSID:3776699, http://www.chemspider.com/Chemical-Structure.3776699.html (accessed 14:53, May 21, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.11 (Adapted Stein & Brown method) Melting Pt (deg C): 32.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0118 (Modified Grain method) Subcooled liquid VP: 0.0138 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): 4.987 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-005 atm-m3/mole Group Method: 1.28E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.673E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -2.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0592 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0065 (weeks ) Biowin4 (Primary Survey Model) : 3.7881 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5151 Biowin6 (MITI Non-Linear Model): 0.4915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3344 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): 1.84 Pa (0.0138 mm Hg) Log Koa (Koawin est ): 7.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E-006 Octanol/air (Koa) model: 4.27E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.89E-005 Mackay model : 0.00013 Octanol/air (Koa) model: 0.000341 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5852 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.163 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 111.3 Log Koc: 2.047 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 = 1.788 (BCF = 61.41) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 4.77E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 19.46 hours Half-Life from Model Lake : 335.1 hours (13.96 days) Removal In Wastewater Treatment: Total removal: 58.23 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.70 percent Total to Air: 1.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.637 6.32 1000 Water 20.1 360 1000 Soil 71 720 1000 Sediment 8.22 3.24e+003 0 Persistence Time: 487 hr
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