1-Isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene
CC(C)C12CCC(C=C1)(OO2)C
InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3
MGYMHQJELJYRQS-UHFFFAOYSA-N
CSID:10105, http://www.chemspider.com/Chemical-Structure.10105.html (accessed 07:40, Apr 19, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.51 (Adapted Stein & Brown method) Melting Pt (deg C): 22.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.611 (Mean VP of Antoine & Grain methods) MP (exp database): 3.3 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 55.5 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.367 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.437E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -0.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2996 Biowin2 (Non-Linear Model) : 0.0559 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4031 (weeks-months) Biowin4 (Primary Survey Model) : 3.2981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3493 Biowin6 (MITI Non-Linear Model): 0.2603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6240 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): 74.7 Pa (0.56 mm Hg) Log Koa (Koawin est ): 4.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E-008 Octanol/air (Koa) model: 6.19E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.45E-006 Mackay model : 3.21E-006 Octanol/air (Koa) model: 4.96E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.1141 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.066 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3823 Log Koc: 3.582 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 = 2.053 (BCF = 112.9) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 0.0036 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.535 hours Half-Life from Model Lake : 125.5 hours (5.229 days) Removal In Wastewater Treatment: Total removal: 62.85 percent Total biodegradation: 0.11 percent Total sludge adsorption: 10.74 percent Total to Air: 52.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.74 4.03 1000 Water 15.9 900 1000 Soil 82 1.8e+003 1000 Sediment 1.36 8.1e+003 0 Persistence Time: 514 hr
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