- 2 of 4 defined stereocentres
(2R,6aS)-7-Isopropenyl-2,5-dimethyl-10-methylene-2,3,6a,7,8,9,10,10a-octahydrobenzo[e]azulene-1,4-dione
C[C@@H]1CC2=C(C1=O)C3[C@@H](C=C(C2=O)C)C(CCC3=C)C(=C)C
InChI=1S/C20H24O2/c1-10(2)14-7-6-11(3)17-15(14)8-12(4)19(21)16-9-13(5)20(22)18(16)17/h8,13-15,17H,1,3,6-7,9H2,2,4-5H3/t13-,14?,15+,17?/m1/s1
YTEYTHRWXHJPKG-GJEMEMOUSA-N
CSID:153279, http://www.chemspider.com/Chemical-Structure.153279.html (accessed 08:00, Apr 18, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.89 (Adapted Stein & Brown method) Melting Pt (deg C): 152.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-007 (Modified Grain method) Subcooled liquid VP: 1.88E-005 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): 0.05477 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053214 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 : 2.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.772E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -5.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6201 Biowin2 (Non-Linear Model) : 0.1085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4992 (weeks-months) Biowin4 (Primary Survey Model) : 3.3756 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2069 Biowin6 (MITI Non-Linear Model): 0.0185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7563 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): 0.00251 Pa (1.88E-005 mm Hg) Log Koa (Koawin est ): 12.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0012 Octanol/air (Koa) model: 0.392 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0414 Mackay model : 0.0874 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.0065 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.709 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 23.443748 E-17 cm3/molecule-sec Half-Life = 0.049 Days (at 7E11 mol/cm3) Half-Life = 1.173 Hrs Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2515 Log Koc: 3.401 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 = 4.143 (BCF = 1.39e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 2.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.371E+004 hours (1405 days) Half-Life from Model Lake : 3.679E+005 hours (1.533E+004 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.0103 0.642 1000 Water 3.06 900 1000 Soil 33.3 1.8e+003 1000 Sediment 63.7 8.1e+003 0 Persistence Time: 2.77e+003 hr
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