- 5 of 5 defined stereocentres
(3R,3aR,9S,9aR,9bS)-3,9,9a-Trimethyl-3a,4,5,7,8,9,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one
C[C@H]1CCC=C2[C@@]1([C@@H]3[C@H](CC2)[C@H](C(=O)O3)C)C
InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-10(2)14(16)17-13(12)15(9,11)3/h6,9-10,12-13H,4-5,7-8H2,1-3H3/t9-,10+,12+,13-,15+/m0/s1
PDQLBZJQPLHGHY-WXCPYFSPSA-N
CSID:552294, http://www.chemspider.com/Chemical-Structure.552294.html (accessed 02:01, Mar 29, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.09 (Adapted Stein & Brown method) Melting Pt (deg C): 95.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-005 (Modified Grain method) Subcooled liquid VP: 0.000192 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): 45.47 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.733E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -1.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6262 Biowin2 (Non-Linear Model) : 0.8847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6094 (weeks-months) Biowin4 (Primary Survey Model) : 3.5852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5624 Biowin6 (MITI Non-Linear Model): 0.2933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0392 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): 0.0256 Pa (0.000192 mm Hg) Log Koa (Koawin est ): 4.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000117 Octanol/air (Koa) model: 2.44E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00421 Mackay model : 0.00929 Octanol/air (Koa) model: 1.95E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.2499 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.268 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): 0.00675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3923 Log Koc: 3.594 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 = 1.827 (BCF = 67.07) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 0.000468 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.477 hours Half-Life from Model Lake : 166.3 hours (6.929 days) Removal In Wastewater Treatment: Total removal: 24.06 percent Total biodegradation: 0.13 percent Total sludge adsorption: 8.02 percent Total to Air: 15.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.156 1.51 1000 Water 13 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.561 8.1e+003 0 Persistence Time: 772 hr
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