- Double-bond stereo
1,3,5-Trimethyl-2-[(1E)-5-methyl-1-hexen-3-yn-1-yl]benzene
Cc1cc(c(c(c1)C)/C=C/C#CC(C)C)C
InChI=1S/C16H20/c1-12(2)8-6-7-9-16-14(4)10-13(3)11-15(16)5/h7,9-12H,1-5H3/b9-7+
QYYQZHUUVQPPMI-VQHVLOKHSA-N
CSID:555709, http://www.chemspider.com/Chemical-Structure.555709.html (accessed 09:16, Mar 28, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.75 (Adapted Stein & Brown method) Melting Pt (deg C): 84.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000459 (Modified Grain method) Subcooled liquid VP: 0.00169 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): 0.2221 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.774E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -1.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8105 Biowin2 (Non-Linear Model) : 0.8487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5054 (weeks-months) Biowin4 (Primary Survey Model) : 3.3358 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1838 Biowin6 (MITI Non-Linear Model): 0.0797 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9421 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6845 BioHC Half-Life (days) : 4.8357 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.225 Pa (0.00169 mm Hg) Log Koa (Koawin est ): 7.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E-005 Octanol/air (Koa) model: 5.78E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000481 Mackay model : 0.00106 Octanol/air (Koa) model: 0.000462 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.5677 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 141.4478 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.976 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.907 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.053000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.103000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.088 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.078 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.101E+004 Log Koc: 4.613 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 = 4.016 (BCF = 1.038e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 0.00137 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.11 hours Half-Life from Model Lake : 145.2 hours (6.05 days) Removal In Wastewater Treatment: Total removal: 92.75 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.17 percent Total to Air: 0.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.049 1.82 1000 Water 3.29 900 1000 Soil 40.2 1.8e+003 1000 Sediment 56.5 8.1e+003 0 Persistence Time: 2.15e+003 hr
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