1,1'-(1-Hexene-1,1-diyl)dicyclohexane
CCCCC=C(C1CCCCC1)C2CCCCC2
InChI=1S/C18H32/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17/h15-17H,2-14H2,1H3
UFOOZEWXRVUDBS-UHFFFAOYSA-N
CSID:253365, http://www.chemspider.com/Chemical-Structure.253365.html (accessed 06:05, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.12 (Adapted Stein & Brown method) Melting Pt (deg C): 24.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00129 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.000287 log Kow used: 8.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0058224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.469E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.65 (KowWin est) Log Kaw used: 1.876 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7377 Biowin2 (Non-Linear Model) : 0.7899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9485 (weeks ) Biowin4 (Primary Survey Model) : 3.7583 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3500 Biowin6 (MITI Non-Linear Model): 0.2307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6780 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5276 BioHC Half-Life (days) : 33.6957 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.172 Pa (0.00129 mm Hg) Log Koa (Koawin est ): 6.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-005 Octanol/air (Koa) model: 1.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00063 Mackay model : 0.00139 Octanol/air (Koa) model: 0.000117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7785 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 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): 0.00101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.311E+005 Log Koc: 5.364 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 = 2.549 (BCF = 353.7) log Kow used: 8.65 (estimated) Volatilization from Water: Henry LC: 1.84 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609 hours Half-Life from Model Lake : 149.7 hours (6.238 days) Removal In Wastewater Treatment: Total removal: 94.46 percent Total biodegradation: 0.74 percent Total sludge adsorption: 90.88 percent Total to Air: 2.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0194 0.501 1000 Water 3.76 360 1000 Soil 28 720 1000 Sediment 68.2 3.24e+003 0 Persistence Time: 1.24e+003 hr
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