8-[2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 3-hydroxybutanoate
CC1CC(C2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O)OC(=O)CC(C)O
InChI=1S/C23H34O6/c1-13-8-16-5-4-14(2)19(7-6-18-11-17(25)12-22(27)28-18)23(16)20(9-13)29-21(26)10-15(3)24/h4-5,8,13-15,17-20,23-25H,6-7,9-12H2,1-3H3
ICHHXFCJBZGEMY-UHFFFAOYSA-N
CSID:114653, http://www.chemspider.com/Chemical-Structure.114653.html (accessed 12:04, Mar 28, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.69 (Adapted Stein & Brown method) Melting Pt (deg C): 220.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-014 (Modified Grain method) Subcooled liquid VP: 3.49E-012 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): 5.27 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.862E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -9.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2198 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9012 (weeks ) Biowin4 (Primary Survey Model) : 3.9780 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7761 Biowin6 (MITI Non-Linear Model): 0.2362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8143 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): 4.65E-010 Pa (3.49E-012 mm Hg) Log Koa (Koawin est ): 12.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.45E+003 Octanol/air (Koa) model: 1.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.4802 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 183.6 Log Koc: 2.264 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 = 1.756 (BCF = 57) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 5.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.021E+008 hours (8.422E+006 days) Half-Life from Model Lake : 2.205E+009 hours (9.188E+007 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.0225 0.219 1000 Water 25 360 1000 Soil 74.3 720 1000 Sediment 0.601 3.24e+003 0 Persistence Time: 462 hr
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