- 2 of 2 defined stereocentres
(1R,2S)-1,2-Dimethylcyclopentane
C[C@@H]1CCC[C@@H]1C
InChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7+
RIRARCHMRDHZAR-KNVOCYPGSA-N
CSID:13842, http://www.chemspider.com/Chemical-Structure.13842.html (accessed 02:17, Apr 19, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 97.69 (Adapted Stein & Brown method) Melting Pt (deg C): -77.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 44.1 (Mean VP of Antoine & Grain methods) MP (exp database): -54 deg C BP (exp database): 99.5 deg C VP (exp database): 4.72E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 33.92 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.166 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: 3.97E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.680E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: 1.142 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7008 Biowin2 (Non-Linear Model) : 0.8340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9822 (weeks ) Biowin4 (Primary Survey Model) : 3.7061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5049 Biowin6 (MITI Non-Linear Model): 0.5450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3958 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6167 BioHC Half-Life (days) : 4.1375 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.29E+003 Pa (47.2 mm Hg) Log Koa (Koawin est ): 2.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77E-010 Octanol/air (Koa) model: 5.86E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.72E-008 Mackay model : 3.81E-008 Octanol/air (Koa) model: 4.69E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8044 E-12 cm3/molecule-sec Half-Life = 1.572 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.863 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.77E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.2 Log Koc: 2.381 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 = 2.010 (BCF = 102.4) log Kow used: 3.52 (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: 7.20 percent Total to Air: 92.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 28.3 37.7 1000 Water 60.6 360 1000 Soil 8.3 720 1000 Sediment 2.8 3.24e+003 0 Persistence Time: 101 hr
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