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1,3,3-Trimethyl-2-vinylcyclohexene
CC1=C(C(CCC1)(C)C)C=C
InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5H,1,6-8H2,2-4H3
LWYKRZJSOCUPJG-UHFFFAOYSA-N
CSID:508454, http://www.chemspider.com/Chemical-Structure.508454.html (accessed 22:10, Jun 5, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.52 (Adapted Stein & Brown method) Melting Pt (deg C): -5.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.6791 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.581E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: 1.225 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4921 Biowin2 (Non-Linear Model) : 0.2998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6550 (weeks-months) Biowin4 (Primary Survey Model) : 3.4775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4117 Biowin6 (MITI Non-Linear Model): 0.3636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3175 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1200 BioHC Half-Life (days) : 13.1834 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 151 Pa (1.13 mm Hg) Log Koa (Koawin est ): 4.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-008 Octanol/air (Koa) model: 2.79E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.19E-007 Mackay model : 1.59E-006 Octanol/air (Koa) model: 2.23E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.4455 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 1.16E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2103 Log Koc: 3.323 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 = 3.366 (BCF = 2325) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 0.411 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.253 hours Half-Life from Model Lake : 116.5 hours (4.852 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.54 percent Total biodegradation: 0.17 percent Total sludge adsorption: 53.85 percent Total to Air: 45.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0809 0.5 1000 Water 11.6 900 1000 Soil 40.3 1.8e+003 1000 Sediment 48 8.1e+003 0 Persistence Time: 648 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.52 (Adapted Stein & Brown method) Melting Pt (deg C): -5.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.6791 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.581E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: 1.225 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4921 Biowin2 (Non-Linear Model) : 0.2998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6550 (weeks-months) Biowin4 (Primary Survey Model) : 3.4775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4117 Biowin6 (MITI Non-Linear Model): 0.3636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3175 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1200 BioHC Half-Life (days) : 13.1834 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 151 Pa (1.13 mm Hg) Log Koa (Koawin est ): 4.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-008 Octanol/air (Koa) model: 2.79E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.19E-007 Mackay model : 1.59E-006 Octanol/air (Koa) model: 2.23E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.4455 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 1.16E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2103 Log Koc: 3.323 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 = 3.366 (BCF = 2325) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 0.411 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.253 hours Half-Life from Model Lake : 116.5 hours (4.852 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.54 percent Total biodegradation: 0.17 percent Total sludge adsorption: 53.85 percent Total to Air: 45.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0809 0.5 1000 Water 11.6 900 1000 Soil 40.3 1.8e+003 1000 Sediment 48 8.1e+003 0 Persistence Time: 648 hr
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