- Double-bond stereo
(1Z,4Z,8Z)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene
C/C/1=C/CC(/C=C\C/C(=C\CC1)/C)(C)C
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10-
FAMPSKZZVDUYOS-KXWHQPPKSA-N
CSID:5006149, http://www.chemspider.com/Chemical-Structure.5006149.html (accessed 21:24, Sep 28, 2023)
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) = 6.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.56 (Adapted Stein & Brown method) Melting Pt (deg C): 35.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0153 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 123 @ 10 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01396 log Kow used: 6.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.947E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.95 (KowWin est) Log Kaw used: 1.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4663 Biowin2 (Non-Linear Model) : 0.1657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months) Biowin4 (Primary Survey Model) : 3.3995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2771 Biowin6 (MITI Non-Linear Model): 0.1374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5906 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1053 BioHC Half-Life (days) : 12.7433 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.09 Pa (0.0157 mm Hg) Log Koa (Koawin est ): 5.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-006 Octanol/air (Koa) model: 3.28E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.18E-005 Mackay model : 0.000115 Octanol/air (Koa) model: 2.62E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.1870 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.938 Min Fraction sorbed to airborne particulates (phi): 8.32E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.202E+004 Log Koc: 4.343 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 = 4.653 (BCF = 4.497e+004) log Kow used: 6.95 (estimated) Volatilization from Water: Henry LC: 1.63 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.459 hours Half-Life from Model Lake : 135.8 hours (5.658 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.59 percent Total biodegradation: 0.31 percent Total sludge adsorption: 67.34 percent Total to Air: 30.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0005 0.0229 1000 Water 2.25 900 1000 Soil 26.7 1.8e+003 1000 Sediment 71.1 8.1e+003 0 Persistence Time: 2.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight