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2-(9-Octadecyn-1-yloxy)tetrahydro-2H-pyran
CCCCCCCCC#CCCCCCCCCOC1CCCCO1
InChI=1S/C23H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-23-20-17-19-22-25-23/h23H,2-8,11-22H2,1H3
HXLZDWWAMWJMHS-UHFFFAOYSA-N
CSID:9199740, http://www.chemspider.com/Chemical-Structure.9199740.html (accessed 13:02, May 4, 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) = 8.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.59 (Adapted Stein & Brown method) Melting Pt (deg C): 153.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-007 (Modified Grain method) Subcooled liquid VP: 1.18E-005 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): 0.0002171 log Kow used: 8.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00063585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-005 atm-m3/mole Group Method: 4.66E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.224E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.73 (KowWin est) Log Kaw used: -2.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0057 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7054 (weeks-months) Biowin4 (Primary Survey Model) : 3.5915 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5051 Biowin6 (MITI Non-Linear Model): 0.3702 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1265 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): 0.00157 Pa (1.18E-005 mm Hg) Log Koa (Koawin est ): 11.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00191 Octanol/air (Koa) model: 0.0637 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0644 Mackay model : 0.132 Octanol/air (Koa) model: 0.836 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.3611 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.638 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.07E+004 Log Koc: 4.705 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 = 0.946 (BCF = 8.824) log Kow used: 8.73 (estimated) Volatilization from Water: Henry LC: 5.06E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 23.58 hours Half-Life from Model Lake : 414.2 hours (17.26 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0478 3.27 1000 Water 1.9 900 1000 Soil 28.1 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.11e+003 hr
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