Try beta.chemspider
(2,2-Dimethylpropylidene)cyclohexane
CC(C)(C)C=C1CCCCC1
InChI=1S/C11H20/c1-11(2,3)9-10-7-5-4-6-8-10/h9H,4-8H2,1-3H3
MHNGPSUOLFWERG-UHFFFAOYSA-N
CSID:125581, http://www.chemspider.com/Chemical-Structure.125581.html (accessed 00:12, Apr 26, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 182.92 (Adapted Stein & Brown method) Melting Pt (deg C): -20.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5683 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.055E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: 1.370 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4911 Biowin2 (Non-Linear Model) : 0.2938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6505 (weeks-months) Biowin4 (Primary Survey Model) : 3.4746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4328 Biowin6 (MITI Non-Linear Model): 0.4496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4105 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3108 BioHC Half-Life (days) : 20.4571 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 140 Pa (1.05 mm Hg) Log Koa (Koawin est ): 3.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-008 Octanol/air (Koa) model: 2.4E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-007 Mackay model : 1.71E-006 Octanol/air (Koa) model: 1.92E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.9386 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.366 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2107 Log Koc: 3.324 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 = 3.428 (BCF = 2680) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 0.573 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.26 hours Half-Life from Model Lake : 117.2 hours (4.884 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.65 percent Total biodegradation: 0.17 percent Total sludge adsorption: 54.77 percent Total to Air: 44.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.243 1.58 1000 Water 11.1 900 1000 Soil 34.8 1.8e+003 1000 Sediment 53.9 8.1e+003 0 Persistence Time: 675 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 182.92 (Adapted Stein & Brown method) Melting Pt (deg C): -20.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5683 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.055E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: 1.370 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4911 Biowin2 (Non-Linear Model) : 0.2938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6505 (weeks-months) Biowin4 (Primary Survey Model) : 3.4746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4328 Biowin6 (MITI Non-Linear Model): 0.4496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4105 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3108 BioHC Half-Life (days) : 20.4571 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 140 Pa (1.05 mm Hg) Log Koa (Koawin est ): 3.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-008 Octanol/air (Koa) model: 2.4E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-007 Mackay model : 1.71E-006 Octanol/air (Koa) model: 1.92E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.9386 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.366 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2107 Log Koc: 3.324 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 = 3.428 (BCF = 2680) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 0.573 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.26 hours Half-Life from Model Lake : 117.2 hours (4.884 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.65 percent Total biodegradation: 0.17 percent Total sludge adsorption: 54.77 percent Total to Air: 44.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.243 1.58 1000 Water 11.1 900 1000 Soil 34.8 1.8e+003 1000 Sediment 53.9 8.1e+003 0 Persistence Time: 675 hr
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