4,8,11,11-Tetramethyl-9,10-dioxatricyclo[6.3.2.0~2,7~]trideca-2,4,6-triene
O2OC(C3c1c(ccc(c1)C)C2(CC3)C)(C)C
InChI=1S/C15H20O2/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)17-16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3
ALXPNLYWXCZUCG-UHFFFAOYSA-N
CSID:8574497, http://www.chemspider.com/Chemical-Structure.8574497.html (accessed 10:07, Dec 4, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.60 (Adapted Stein & Brown method) Melting Pt (deg C): 90.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000342 (Modified Grain method) Subcooled liquid VP: 0.00145 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): 1.257 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.317E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -2.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3784 Biowin2 (Non-Linear Model) : 0.0703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1118 (months ) Biowin4 (Primary Survey Model) : 3.0686 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2533 Biowin6 (MITI Non-Linear Model): 0.1276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0505 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): 0.193 Pa (0.00145 mm Hg) Log Koa (Koawin est ): 7.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-005 Octanol/air (Koa) model: 4.6E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00056 Mackay model : 0.00124 Octanol/air (Koa) model: 0.000368 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8867 E-12 cm3/molecule-sec Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.145 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.861E+004 Log Koc: 4.836 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 = 3.242 (BCF = 1744) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 0.000172 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.744 hours Half-Life from Model Lake : 201.4 hours (8.391 days) Removal In Wastewater Treatment: Total removal: 81.58 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.76 percent Total to Air: 1.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.338 12.3 1000 Water 6.17 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 24.4 1.3e+004 0 Persistence Time: 2e+003 hr
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