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4-Pentyn-1-ylcyclohexane
C#CCCCC1CCCCC1
InChI=1S/C11H18/c1-2-3-5-8-11-9-6-4-7-10-11/h1,11H,3-10H2
RZBWOCFHDCCGNK-UHFFFAOYSA-N
CSID:11306869, http://www.chemspider.com/Chemical-Structure.11306869.html (accessed 10:02, Apr 26, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.68 (Adapted Stein & Brown method) Melting Pt (deg C): -0.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.478 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.798 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.83E-002 atm-m3/mole Group Method: 3.38E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.257E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: 0.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6760 Biowin2 (Non-Linear Model) : 0.7058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8671 (weeks ) Biowin4 (Primary Survey Model) : 3.6309 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5244 Biowin6 (MITI Non-Linear Model): 0.6293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3534 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1600 BioHC Half-Life (days) : 14.4553 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 58.5 Pa (0.439 mm Hg) Log Koa (Koawin est ): 4.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13E-008 Octanol/air (Koa) model: 5.42E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.85E-006 Mackay model : 4.1E-006 Octanol/air (Koa) model: 4.34E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6502 E-12 cm3/molecule-sec Half-Life = 0.494 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.928 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.98E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3249 Log Koc: 3.512 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 = 2.985 (BCF = 966.5) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 0.0338 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.272 hours Half-Life from Model Lake : 116.7 hours (4.861 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 46.56 percent Total to Air: 48.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.01 11.8 1000 Water 15.5 360 1000 Soil 71.3 720 1000 Sediment 11.2 3.24e+003 0 Persistence Time: 393 hr
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