Try beta.chemspider
1,1-Dimethylcyclopentane
CC1(CCCC1)C
InChI=1S/C7H14/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3
QWHNJUXXYKPLQM-UHFFFAOYSA-N
CSID:14679, http://www.chemspider.com/Chemical-Structure.14679.html (accessed 06:01, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 91.93 (Adapted Stein & Brown method) Melting Pt (deg C): -64.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 71.6 (Mean VP of Antoine & Grain methods) MP (exp database): -69.8 deg C BP (exp database): 87.5 deg C VP (exp database): 7.62E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 31.61 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-001 atm-m3/mole Group Method: 3.30E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.926E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: 1.142 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5169 Biowin2 (Non-Linear Model) : 0.4728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7701 (weeks ) Biowin4 (Primary Survey Model) : 3.5526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5674 Biowin6 (MITI Non-Linear Model): 0.7455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1373 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3256 BioHC Half-Life (days) : 21.1636 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.02E+004 Pa (76.2 mm Hg) Log Koa (Koawin est ): 2.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E-010 Octanol/air (Koa) model: 6.43E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.07E-008 Mackay model : 2.36E-008 Octanol/air (Koa) model: 5.14E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.9520 E-12 cm3/molecule-sec Half-Life = 2.706 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.478 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.71E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 213.2 Log Koc: 2.329 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 = 2.038 (BCF = 109.1) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 0.339 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.013 hours Half-Life from Model Lake : 94.14 hours (3.922 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.28 percent Total biodegradation: 0.04 percent Total sludge adsorption: 7.79 percent Total to Air: 91.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 34.8 64.9 1000 Water 54.4 360 1000 Soil 8.09 720 1000 Sediment 2.73 3.24e+003 0 Persistence Time: 113 hr
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