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1,2,3-Trimethylcyclohexene
CC1CCCC(=C1C)C
InChI=1S/C9H16/c1-7-5-4-6-8(2)9(7)3/h7H,4-6H2,1-3H3
WCXPIAKENXAPPI-UHFFFAOYSA-N
CSID:11447291, http://www.chemspider.com/Chemical-Structure.11447291.html (accessed 19:08, Apr 25, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.66 (Adapted Stein & Brown method) Melting Pt (deg C): -36.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.257 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.832E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: 0.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6884 Biowin2 (Non-Linear Model) : 0.7764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9246 (weeks ) Biowin4 (Primary Survey Model) : 3.6685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4154 Biowin6 (MITI Non-Linear Model): 0.3960 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2768 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4926 BioHC Half-Life (days) : 3.1092 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 584 Pa (4.38 mm Hg) Log Koa (Koawin est ): 3.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.14E-009 Octanol/air (Koa) model: 8.2E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.86E-007 Mackay model : 4.11E-007 Octanol/air (Koa) model: 6.56E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.8004 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.099 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.98E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 732.5 Log Koc: 2.865 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 = 2.744 (BCF = 554.7) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 0.216 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.14 hours Half-Life from Model Lake : 105.9 hours (4.412 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.11 percent Total biodegradation: 0.11 percent Total sludge adsorption: 32.78 percent Total to Air: 66.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.131 0.208 1000 Water 36.6 360 1000 Soil 50.2 720 1000 Sediment 13.1 3.24e+003 0 Persistence Time: 167 hr
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