- 4 of 4 defined stereocentres
(1aR,4aR,5R,7bS)-3,3,5,7b-Tetramethyl-1a,3,4,4a,5,7b-hexahydro-1H-cyclopropa[e]azulene-2,6-dione
C[C@@H]1[C@H]2CC(C(=O)[C@@H]3C[C@@]3(C2=CC1=O)C)(C)C
InChI=1S/C15H20O2/c1-8-9-6-14(2,3)13(17)11-7-15(11,4)10(9)5-12(8)16/h5,8-9,11H,6-7H2,1-4H3/t8-,9-,11+,15-/m1/s1
JMDSVFSLIQKRFD-LIEMUPCESA-N
CSID:552520, http://www.chemspider.com/Chemical-Structure.552520.html (accessed 11:21, Oct 2, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.80 (Adapted Stein & Brown method) Melting Pt (deg C): 114.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.61E-005 (Modified Grain method) Subcooled liquid VP: 0.000743 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): 172.4 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.704E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -5.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2827 Biowin2 (Non-Linear Model) : 0.0095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2166 (months ) Biowin4 (Primary Survey Model) : 3.1612 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4763 Biowin6 (MITI Non-Linear Model): 0.1787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1296 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): 0.0991 Pa (0.000743 mm Hg) Log Koa (Koawin est ): 8.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E-005 Octanol/air (Koa) model: 9.31E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00109 Mackay model : 0.00242 Octanol/air (Koa) model: 0.00739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.9268 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.460 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 182.1 Log Koc: 2.260 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 = 1.315 (BCF = 20.63) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 2.69E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.318E+004 hours (1382 days) Half-Life from Model Lake : 3.621E+005 hours (1.509E+004 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.0555 2.6 1000 Water 17.2 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 0.186 1.3e+004 0 Persistence Time: 1.65e+003 hr
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