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2-Hydroxy-2,6-dimethyl-8-(tetrahydro-2H-pyran-2-yloxy)-6-octen-3-yl acetate
CC(=CCOC1CCCCO1)CCC(C(C)(C)O)OC(=O)C
InChI=1S/C17H30O5/c1-13(10-12-21-16-7-5-6-11-20-16)8-9-15(17(3,4)19)22-14(2)18/h10,15-16,19H,5-9,11-12H2,1-4H3
FHNUCPDIWSTPBU-UHFFFAOYSA-N
CSID:259969, http://www.chemspider.com/Chemical-Structure.259969.html (accessed 18:28, Jun 17, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.84 (Adapted Stein & Brown method) Melting Pt (deg C): 120.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-007 (Modified Grain method) Subcooled liquid VP: 1.07E-006 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): 55.39 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.60E-012 atm-m3/mole Group Method: 1.23E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.113E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -9.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1066 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4151 (weeks-months) Biowin4 (Primary Survey Model) : 3.4501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3878 Biowin6 (MITI Non-Linear Model): 0.1408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7611 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): 0.000143 Pa (1.07E-006 mm Hg) Log Koa (Koawin est ): 12.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.021 Octanol/air (Koa) model: 1.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.432 Mackay model : 0.627 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.6074 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.961 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.529 (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]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.798 (BCF = 62.88) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 7.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.366E+008 hours (5.692E+006 days) Half-Life from Model Lake : 1.49E+009 hours (6.209E+007 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.000105 0.48 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.478 8.1e+003 0 Persistence Time: 1.81e+003 hr
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