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1-Hexylcyclohexene
CCCCCCC1=CCCCC1
InChI=1S/C12H22/c1-2-3-4-6-9-12-10-7-5-8-11-12/h10H,2-9,11H2,1H3
NEFDOOJYBCQHHV-UHFFFAOYSA-N
CSID:121726, http://www.chemspider.com/Chemical-Structure.121726.html (accessed 14:05, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.77 (Adapted Stein & Brown method) Melting Pt (deg C): -4.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.19 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1501 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-001 atm-m3/mole Group Method: 5.11E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.770E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: 1.243 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7768 Biowin2 (Non-Linear Model) : 0.9235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1300 (weeks ) Biowin4 (Primary Survey Model) : 3.8769 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5500 Biowin6 (MITI Non-Linear Model): 0.7039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0152 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0733 BioHC Half-Life (days) : 11.8393 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 23.7 Pa (0.178 mm Hg) Log Koa (Koawin est ): 4.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-007 Octanol/air (Koa) model: 1.28E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.57E-006 Mackay model : 1.01E-005 Octanol/air (Koa) model: 1.02E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.7278 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.300 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5992 Log Koc: 3.778 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 = 3.892 (BCF = 7795) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 0.428 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.318 hours Half-Life from Model Lake : 122.5 hours (5.105 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.13 percent Total biodegradation: 0.24 percent Total sludge adsorption: 61.84 percent Total to Air: 37.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0485 0.513 1000 Water 7.6 360 1000 Soil 40 720 1000 Sediment 52.3 3.24e+003 0 Persistence Time: 720 hr
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