- Double-bond stereo
1,1'-[(Z)-1,2-Ethenediyl]dicyclohexane
C(=C\C1CCCCC1)\C2CCCCC2
InChI=1S/C14H24/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h11-14H,1-10H2/b12-11-
IWUAWQPCHKUUCI-QXMHVHEDSA-N
CSID:8550775, http://www.chemspider.com/Chemical-Structure.8550775.html (accessed 08:35, Mar 29, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.93 (Adapted Stein & Brown method) Melting Pt (deg C): 12.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0216 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03025 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.807E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: 1.311 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6560 Biowin2 (Non-Linear Model) : 0.5689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7741 (weeks ) Biowin4 (Primary Survey Model) : 3.5702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3744 Biowin6 (MITI Non-Linear Model): 0.2965 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4322 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4186 BioHC Half-Life (days) : 26.2188 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.91 Pa (0.0218 mm Hg) Log Koa (Koawin est ): 5.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E-006 Octanol/air (Koa) model: 5.12E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.73E-005 Mackay model : 8.26E-005 Octanol/air (Koa) model: 4.09E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.4005 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.0005 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.528 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): 5.99E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.083E+004 Log Koc: 4.319 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 = 4.405 (BCF = 2.542e+004) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 0.501 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.417 hours Half-Life from Model Lake : 131.7 hours (5.49 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.97 percent Total biodegradation: 0.37 percent Total sludge adsorption: 70.08 percent Total to Air: 27.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.067 1.3 1000 Water 4.73 360 1000 Soil 31.5 720 1000 Sediment 63.7 3.24e+003 0 Persistence Time: 1.05e+003 hr
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