Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1R,3E,7E,11R)-1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C
InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1
QTGAEXCCAPTGLB-UOAUIWSESA-N
CSID:8879522, http://www.chemspider.com/Chemical-Structure.8879522.html (accessed 04:57, Jun 1, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.95 (Adapted Stein & Brown method) Melting Pt (deg C): 66.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00467 (Modified Grain method) Subcooled liquid VP: 0.0114 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): 0.6155 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.200E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -1.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0726 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2793 (weeks-months) Biowin4 (Primary Survey Model) : 3.2132 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3048 Biowin6 (MITI Non-Linear Model): 0.1029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0691 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): 1.52 Pa (0.0114 mm Hg) Log Koa (Koawin est ): 6.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-006 Octanol/air (Koa) model: 1.13E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-005 Mackay model : 0.000158 Octanol/air (Koa) model: 9.04E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.2452 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.843 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1999 Log Koc: 3.301 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.713E+000 L/mol-sec Ka Half-Life at pH 7: 21.604 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.579 (BCF = 3792) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 0.00193 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.965 hours Half-Life from Model Lake : 145.9 hours (6.08 days) Removal In Wastewater Treatment: Total removal: 89.91 percent Total biodegradation: 0.70 percent Total sludge adsorption: 85.50 percent Total to Air: 3.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0207 0.455 1000 Water 5.18 900 1000 Soil 57.7 1.8e+003 1000 Sediment 37.1 8.1e+003 0 Persistence Time: 1.49e+003 hr
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