2,7,7-Trimethyl-3-oxatricyclo[4.1.1.0~2,4~]octane
CC1(C2CC1C3(C(C2)O3)C)C
InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3
NQFUSWIGRKFAHK-UHFFFAOYSA-N
CSID:82629, http://www.chemspider.com/Chemical-Structure.82629.html (accessed 22:45, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.75 (Adapted Stein & Brown method) Melting Pt (deg C): 17.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05 (Mean VP of Antoine & Grain methods) BP (exp database): 185 deg C VP (exp database): 8.18E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 260.6 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 219.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-004 atm-m3/mole Group Method: 3.38E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.071E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -2.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0402 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4298 (weeks-months) Biowin4 (Primary Survey Model) : 3.3115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4740 Biowin6 (MITI Non-Linear Model): 0.2620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4500 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): 109 Pa (0.818 mm Hg) Log Koa (Koawin est ): 4.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E-008 Octanol/air (Koa) model: 1.98E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.94E-007 Mackay model : 2.2E-006 Octanol/air (Koa) model: 1.58E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5253 E-12 cm3/molecule-sec Half-Life = 1.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.056 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.7 Log Koc: 2.044 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.214E+000 L/mol-sec Ka Half-Life at pH 7: 36.240 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.513 (BCF = 32.57) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 0.000225 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.47 hours Half-Life from Model Lake : 152.2 hours (6.342 days) Removal In Wastewater Treatment: Total removal: 13.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.34 percent Total to Air: 9.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.41 34.1 1000 Water 16 900 1000 Soil 81.3 1.8e+003 1000 Sediment 0.275 8.1e+003 0 Persistence Time: 753 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.75 (Adapted Stein & Brown method) Melting Pt (deg C): 17.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05 (Mean VP of Antoine & Grain methods) BP (exp database): 185 deg C VP (exp database): 8.18E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 260.6 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 219.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-004 atm-m3/mole Group Method: 3.38E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.071E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -2.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0402 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4298 (weeks-months) Biowin4 (Primary Survey Model) : 3.3115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4740 Biowin6 (MITI Non-Linear Model): 0.2620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4500 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): 109 Pa (0.818 mm Hg) Log Koa (Koawin est ): 4.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E-008 Octanol/air (Koa) model: 1.98E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.94E-007 Mackay model : 2.2E-006 Octanol/air (Koa) model: 1.58E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5253 E-12 cm3/molecule-sec Half-Life = 1.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.056 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.7 Log Koc: 2.044 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.214E+000 L/mol-sec Ka Half-Life at pH 7: 36.240 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.513 (BCF = 32.57) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 0.000225 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.47 hours Half-Life from Model Lake : 152.2 hours (6.342 days) Removal In Wastewater Treatment: Total removal: 13.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.34 percent Total to Air: 9.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.41 34.1 1000 Water 16 900 1000 Soil 81.3 1.8e+003 1000 Sediment 0.275 8.1e+003 0 Persistence Time: 753 hr
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