Try beta.chemspider
- Double-bond stereo
(1E,5E,9E)-12-Isopropenyl-1,5,9-trimethyl-1,5,9-cyclotetradecatriene
C/C/1=C\CC/C(=C/CC(CC/C(=C/CC1)/C)C(=C)C)/C
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+
VWSPQDDPRITBAM-GDVLXBNMSA-N
CSID:4531516, http://www.chemspider.com/Chemical-Structure.4531516.html (accessed 00:54, Apr 30, 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) = 9.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.64 (Adapted Stein & Brown method) Melting Pt (deg C): 56.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000178 (Modified Grain method) Subcooled liquid VP: 0.000345 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): 4.626e-005 log Kow used: 9.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.380E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.42 (KowWin est) Log Kaw used: 2.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6178 Biowin2 (Non-Linear Model) : 0.2972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5970 (weeks-months) Biowin4 (Primary Survey Model) : 3.4546 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0846 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6505 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7177 BioHC Half-Life (days) : 5.2198 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.046 Pa (0.000345 mm Hg) Log Koa (Koawin est ): 6.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52E-005 Octanol/air (Koa) model: 2.27E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00235 Mackay model : 0.00519 Octanol/air (Koa) model: 0.000182 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.8850 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.777 Min Ozone Reaction: OVERALL Ozone Rate Constant = 130.199997 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.675 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00377 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.649E+005 Log Koc: 5.667 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 = 1.493 (BCF = 31.14) log Kow used: 9.42 (estimated) Volatilization from Water: Henry LC: 6.96 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685 hours Half-Life from Model Lake : 156.8 hours (6.533 days) Removal In Wastewater Treatment: Total removal: 94.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 91.69 percent Total to Air: 1.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0026 0.167 1000 Water 1.91 900 1000 Soil 27.9 1.8e+003 1000 Sediment 70.2 8.1e+003 0 Persistence Time: 3.09e+003 hr
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