Try beta.chemspider
Cyclohexylbenzene
c1ccc(cc1)C2CCCCC2
InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
IGARGHRYKHJQSM-UHFFFAOYSA-N
CSID:12674, http://www.chemspider.com/Chemical-Structure.12674.html (accessed 04:25, Apr 27, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.76 (Adapted Stein & Brown method) Melting Pt (deg C): 5.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0461 (Mean VP of Antoine & Grain methods) MP (exp database): 7.3 deg C BP (exp database): 240.1 deg C VP (exp database): 3.99E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.327 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-002 atm-m3/mole Group Method: 3.97E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.825E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -0.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8540 Biowin2 (Non-Linear Model) : 0.9573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7922 (weeks ) Biowin4 (Primary Survey Model) : 3.5529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3653 Biowin6 (MITI Non-Linear Model): 0.4862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1043 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.6647 BioHC Half-Life (days) : 46.2012 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.32 Pa (0.0399 mm Hg) Log Koa (Koawin est ): 5.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.64E-007 Octanol/air (Koa) model: 3.59E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.04E-005 Mackay model : 4.51E-005 Octanol/air (Koa) model: 2.87E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6262 E-12 cm3/molecule-sec Half-Life = 0.731 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.775 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.27E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6250 Log Koc: 3.796 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 = 3.004 (BCF = 1008) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 0.00397 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.478 hours Half-Life from Model Lake : 122.3 hours (5.095 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.43 percent Total sludge adsorption: 59.30 percent Total to Air: 22.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.13 17.6 1000 Water 13.6 360 1000 Soil 73.9 720 1000 Sediment 10.3 3.24e+003 0 Persistence Time: 457 hr
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