- 1 of 1 defined stereocentres
(2R)-2-Isopropenyl-6,10-dimethylspiro[4.5]deca-6,9-dien-8-one
O=C\1\C=C(\C)C2(C(=C/1)/C)C[C@H](\C(=C)C)CC2
InChI=1S/C15H20O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7-8,13H,1,5-6,9H2,2-4H3/t13-/m1/s1
JZRJXZHBHSDLDS-CYBMUJFWSA-N
CSID:9370365, http://www.chemspider.com/Chemical-Structure.9370365.html (accessed 15:42, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.66 (Adapted Stein & Brown method) Melting Pt (deg C): 79.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000906 (Modified Grain method) Subcooled liquid VP: 0.00298 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): 1.469 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1409 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 : 7.78E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.756E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -2.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4675 Biowin2 (Non-Linear Model) : 0.0963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4865 (weeks-months) Biowin4 (Primary Survey Model) : 3.3600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3515 Biowin6 (MITI Non-Linear Model): 0.1500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7434 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): 0.397 Pa (0.00298 mm Hg) Log Koa (Koawin est ): 7.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E-006 Octanol/air (Koa) model: 1.06E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000273 Mackay model : 0.000604 Octanol/air (Koa) model: 0.000851 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.2295 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.095 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.475000 E-17 cm3/molecule-sec Half-Life = 0.330 Days (at 7E11 mol/cm3) Half-Life = 7.915 Hrs Fraction sorbed to airborne particulates (phi): 0.000438 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2184 Log Koc: 3.339 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 = 3.257 (BCF = 1809) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 7.78E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.57 hours Half-Life from Model Lake : 260.4 hours (10.85 days) Removal In Wastewater Treatment: Total removal: 81.87 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.63 percent Total to Air: 0.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0705 1.72 1000 Water 9.13 900 1000 Soil 62.6 1.8e+003 1000 Sediment 28.2 8.1e+003 0 Persistence Time: 1.38e+003 hr
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