- 4 of 4 defined stereocentres
(1R,4S,5aS,9aS)-1,4-Dihydroxy-6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-3(1H)-one
C[C@]1([C@H]2[C@@](C3=C(C(=O)O[C@H]3O)[C@H](C2)O)(CCC1)C)C
InChI=1S/C15H22O4/c1-14(2)5-4-6-15(3)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9-,13+,15-/m0/s1
FFDNVMGPKVVVOG-JCTPYMPQSA-N
CSID:10247274, http://www.chemspider.com/Chemical-Structure.10247274.html (accessed 13:18, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.45 (Adapted Stein & Brown method) Melting Pt (deg C): 155.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-009 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 102.4 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4968.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.175E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -7.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7445 Biowin2 (Non-Linear Model) : 0.8905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6465 (weeks-months) Biowin4 (Primary Survey Model) : 3.6445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8385 Biowin6 (MITI Non-Linear Model): 0.6693 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0046 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): 3.51E-006 Pa (2.63E-008 mm Hg) Log Koa (Koawin est ): 10.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.856 Octanol/air (Koa) model: 0.00698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.358 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8488 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.010 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.977 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.349 (BCF = 22.33) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 3.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.431E+006 hours (1.013E+005 days) Half-Life from Model Lake : 2.652E+007 hours (1.105E+006 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 0.0489 1.93 1000 Water 18.3 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.203 8.1e+003 0 Persistence Time: 1.22e+003 hr
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