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- Double-bond stereo
(3E,7E)-3,7,10,10-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
C/C/1=C\CC(C2C(O2)C/C(=C/CC1)/C)(C)C
InChI=1S/C15H24O/c1-11-6-5-7-12(2)10-13-14(16-13)15(3,4)9-8-11/h7-8,13-14H,5-6,9-10H2,1-4H3/b11-8+,12-7+
WSIKWSKUPSHZMF-NFLJZBCPSA-N
CSID:4476733, http://www.chemspider.com/Chemical-Structure.4476733.html (accessed 10:46, Apr 23, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.95 (Adapted Stein & Brown method) Melting Pt (deg C): 62.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00358 (Modified Grain method) Subcooled liquid VP: 0.00804 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): 0.5118 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-003 atm-m3/mole Group Method: 1.34E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.028E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -1.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1113 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4914 (weeks-months) Biowin4 (Primary Survey Model) : 3.3666 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2435 Biowin6 (MITI Non-Linear Model): 0.0617 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6219 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): 1.07 Pa (0.00804 mm Hg) Log Koa (Koawin est ): 6.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E-006 Octanol/air (Koa) model: 1.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000101 Mackay model : 0.000224 Octanol/air (Koa) model: 9.44E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.7180 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.714 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000162 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2191 Log Koc: 3.341 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.714E-001 L/mol-sec Ka Half-Life at pH 7: 295.530 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.651 (BCF = 4478) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 0.00227 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.898 hours Half-Life from Model Lake : 145.2 hours (6.049 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.71 percent Total sludge adsorption: 86.47 percent Total to Air: 3.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0111 0.261 1000 Water 4.81 900 1000 Soil 54.6 1.8e+003 1000 Sediment 40.5 8.1e+003 0 Persistence Time: 1.58e+003 hr
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