1,1,3-Trimethylcyclopentane
CC1CCC(C1)(C)C
InChI=1S/C8H16/c1-7-4-5-8(2,3)6-7/h7H,4-6H2,1-3H3
OBKHYUIZSOIEPG-UHFFFAOYSA-N
CSID:19413, http://www.chemspider.com/Chemical-Structure.19413.html (accessed 12:24, Mar 29, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 108.98 (Adapted Stein & Brown method) Melting Pt (deg C): -56.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 35.3 (Mean VP of Antoine & Grain methods) MP (exp database): -142.4 deg C BP (exp database): 104.9 deg C VP (exp database): 1.11E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.56 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3.73 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4424 mg/L Wat Sol (Exper. database match) = 3.73 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-001 atm-m3/mole Group Method: 5.60E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.150E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: 1.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5102 Biowin2 (Non-Linear Model) : 0.4236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7391 (weeks-months) Biowin4 (Primary Survey Model) : 3.5324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5188 Biowin6 (MITI Non-Linear Model): 0.5802 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0575 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1672 BioHC Half-Life (days) : 14.6946 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.48E+003 Pa (11.1 mm Hg) Log Koa (Koawin est ): 2.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E-009 Octanol/air (Koa) model: 1.24E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.32E-008 Mackay model : 1.62E-007 Octanol/air (Koa) model: 9.96E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0933 E-12 cm3/molecule-sec Half-Life = 2.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.200 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.18E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 345.3 Log Koc: 2.538 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 = 2.359 (BCF = 228.8) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 0.45 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082 hours Half-Life from Model Lake : 100.6 hours (4.193 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.50 percent Total biodegradation: 0.06 percent Total sludge adsorption: 16.41 percent Total to Air: 83.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 24.3 50.4 1000 Water 52.6 900 1000 Soil 11.5 1.8e+003 1000 Sediment 11.6 8.1e+003 0 Persistence Time: 148 hr
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