6-[2-(2,6-Dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl)ethyl]-4-hydroxytetrahydro-2H-pyran-2-one
O=C3OC(CCC2C1C(=C/C(C)CC1)\C=C/C2C)CC(O)C3
InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3
BKZPCUPKVCPRQW-UHFFFAOYSA-N
CSID:8124024, http://www.chemspider.com/Chemical-Structure.8124024.html (accessed 01:32, Oct 3, 2023)
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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.75 (Adapted Stein & Brown method) Melting Pt (deg C): 156.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.87E-010 (Modified Grain method) Subcooled liquid VP: 1.51E-008 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): 18.47 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.490E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -5.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9355 Biowin2 (Non-Linear Model) : 0.9798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8266 (weeks ) Biowin4 (Primary Survey Model) : 3.7669 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5831 Biowin6 (MITI Non-Linear Model): 0.1598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5696 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): 2.01E-006 Pa (1.51E-008 mm Hg) Log Koa (Koawin est ): 9.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49 Octanol/air (Koa) model: 0.00117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.0857 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.1821 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2463 Log Koc: 3.391 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 = 2.281 (BCF = 191.2) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 3.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.688E+004 hours (1120 days) Half-Life from Model Lake : 2.934E+005 hours (1.223E+004 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.22 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 0.0223 0.222 1000 Water 24 360 1000 Soil 73.6 720 1000 Sediment 2.31 3.24e+003 0 Persistence Time: 473 hr
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