- 3 of 3 defined stereocentres
(1R,2r,3S)-1,2,3-Trimethylcyclopentane
C[C@@H]1CC[C@@H]([C@H]1C)C
InChI=1S/C8H16/c1-6-4-5-7(2)8(6)3/h6-8H,4-5H2,1-3H3/t6-,7+,8+
VCWNHOPGKQCXIQ-JIGDXULJSA-N
CSID:18509758, http://www.chemspider.com/Chemical-Structure.18509758.html (accessed 07:07, Apr 20, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 114.59 (Adapted Stein & Brown method) Melting Pt (deg C): -68.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 20.9 (Mean VP of Antoine & Grain methods) MP (exp database): -112 deg C BP (exp database): 117.5 deg C VP (exp database): 3.20E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.48 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8631 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-001 atm-m3/mole Group Method: 6.74E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.289E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: 1.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6941 Biowin2 (Non-Linear Model) : 0.8046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9512 (weeks ) Biowin4 (Primary Survey Model) : 3.6858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4563 Biowin6 (MITI Non-Linear Model): 0.3610 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4757 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4583 BioHC Half-Life (days) : 2.8728 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.27E+003 Pa (32 mm Hg) Log Koa (Koawin est ): 2.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-010 Octanol/air (Koa) model: 1.16E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.54E-008 Mackay model : 5.62E-008 Octanol/air (Koa) model: 9.29E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9458 E-12 cm3/molecule-sec Half-Life = 1.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.153 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.08E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 397.2 Log Koc: 2.599 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 = 2.332 (BCF = 214.6) log Kow used: 3.94 (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: 15.60 percent Total to Air: 83.83 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 23.4 32.3 1000 Water 56.1 360 1000 Soil 14.3 720 1000 Sediment 6.27 3.24e+003 0 Persistence Time: 109 hr
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