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- Double-bond stereo
1,1',1''-[(1Z)-1-Hexene-1,3,5-triyl]tricyclohexane
CC(CC(/C=C\C1CCCCC1)C2CCCCC2)C3CCCCC3
InChI=1S/C24H42/c1-20(22-13-7-3-8-14-22)19-24(23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21/h17-18,20-24H,2-16,19H2,1H3/b18-17-
PJDNUZUXZKEKAN-ZCXUNETKSA-N
CSID:4516911, http://www.chemspider.com/Chemical-Structure.4516911.html (accessed 09:27, Jun 5, 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) = 11.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.91 (Adapted Stein & Brown method) Melting Pt (deg C): 83.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-005 (Modified Grain method) Subcooled liquid VP: 4.17E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.307e-007 log Kow used: 11.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.29e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.932E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.21 (KowWin est) Log Kaw used: 2.186 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5902 Biowin2 (Non-Linear Model) : 0.1563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4686 (weeks-months) Biowin4 (Primary Survey Model) : 3.3708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0227 Biowin6 (MITI Non-Linear Model): 0.0279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3781 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.4412 BioHC Half-Life (days) : 276.1632 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00556 Pa (4.17E-005 mm Hg) Log Koa (Koawin est ): 9.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00054 Octanol/air (Koa) model: 0.000259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0191 Mackay model : 0.0414 Octanol/air (Koa) model: 0.0203 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.2013 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 102.8013 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.348 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.249 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.161E+006 Log Koc: 6.912 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 = 0.500 (BCF = 3.162) log Kow used: 11.21 (estimated) Volatilization from Water: Henry LC: 3.75 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.856 hours Half-Life from Model Lake : 172.7 hours (7.196 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0181 1.19 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.1e+003 hr
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