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2,5-Dimethyl-3-vinyl-1,4-hexadiene
CC(=CC(C=C)C(=C)C)C
InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3
ZQGDEJAPCUGBRH-UHFFFAOYSA-N
CSID:453474, http://www.chemspider.com/Chemical-Structure.453474.html (accessed 22:35, Apr 25, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 142.91 (Adapted Stein & Brown method) Melting Pt (deg C): -76.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.992 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.308E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: 1.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6827 Biowin2 (Non-Linear Model) : 0.7454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8981 (weeks ) Biowin4 (Primary Survey Model) : 3.6512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2945 Biowin6 (MITI Non-Linear Model): 0.2179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0096 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4503 BioHC Half-Life (days) : 2.8202 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 863 Pa (6.47 mm Hg) Log Koa (Koawin est ): 3.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E-009 Octanol/air (Koa) model: 5.9E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.26E-007 Mackay model : 2.78E-007 Octanol/air (Koa) model: 4.72E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.9480 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.400002 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.349 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.02E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1137 Log Koc: 3.056 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 = 2.999 (BCF = 997) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 0.642 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.192 hours Half-Life from Model Lake : 110.9 hours (4.62 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.72 percent Total biodegradation: 0.13 percent Total sludge adsorption: 43.08 percent Total to Air: 56.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.273 0.435 1000 Water 35.5 360 1000 Soil 37.9 720 1000 Sediment 26.3 3.24e+003 0 Persistence Time: 171 hr
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