1-Methyl-4-[(2E)-6-methyl-2,5-heptadien-2-yl]cyclohexene
CC1=CCC(CC1)/C(=C/CC=C(C)C)/C
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3
YHBUQBJHSRGZNF-UHFFFAOYSA-N
CSID:78105, http://www.chemspider.com/Chemical-Structure.78105.html (accessed 11:06, Apr 16, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.95 (Adapted Stein & Brown method) Melting Pt (deg C): 6.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0158 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01161 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.659E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: 1.895 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6503 Biowin2 (Non-Linear Model) : 0.5267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7476 (weeks-months) Biowin4 (Primary Survey Model) : 3.5529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2454 Biowin6 (MITI Non-Linear Model): 0.0997 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0026 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4423 BioHC Half-Life (days) : 2.7686 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.15 Pa (0.0161 mm Hg) Log Koa (Koawin est ): 5.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E-006 Octanol/air (Koa) model: 3.51E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.05E-005 Mackay model : 0.000112 Octanol/air (Koa) model: 2.81E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.8237 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.647 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.48E+004 Log Koc: 4.395 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 = 4.748 (BCF = 5.591e+004) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 1.92 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: 98.53 percent Total biodegradation: 0.32 percent Total sludge adsorption: 67.76 percent Total to Air: 30.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00366 0.174 1000 Water 2.2 900 1000 Soil 26.5 1.8e+003 1000 Sediment 71.3 8.1e+003 0 Persistence Time: 2.76e+003 hr
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