2,5-Dimethyl-1,5-hexadiene
CC(=C)CCC(=C)C
InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3
DSAYAFZWRDYBQY-UHFFFAOYSA-N
CSID:11818, http://www.chemspider.com/Chemical-Structure.11818.html (accessed 20:57, Apr 19, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 103.48 (Adapted Stein & Brown method) Melting Pt (deg C): -88.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 23.9 (Mean VP of Antoine & Grain methods) MP (exp database): -75.6 deg C BP (exp database): 114.3 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.753 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-001 atm-m3/mole Group Method: 3.70E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.553E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: 1.229 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6951 Biowin2 (Non-Linear Model) : 0.8090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9556 (weeks ) Biowin4 (Primary Survey Model) : 3.6887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5087 Biowin6 (MITI Non-Linear Model): 0.5881 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4348 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4023 BioHC Half-Life (days) : 2.5249 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3E+003 Pa (22.5 mm Hg) Log Koa (Koawin est ): 2.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E-009 Octanol/air (Koa) model: 1.87E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.61E-008 Mackay model : 8E-008 Octanol/air (Koa) model: 1.49E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.3696 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 5.81E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 356 Log Koc: 2.551 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 = 2.465 (BCF = 291.4) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 0.37 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.073 hours Half-Life from Model Lake : 99.73 hours (4.155 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.41 percent Total biodegradation: 0.07 percent Total sludge adsorption: 20.50 percent Total to Air: 78.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.02 1.8 1000 Water 61.4 360 1000 Soil 26.6 720 1000 Sediment 9.94 3.24e+003 0 Persistence Time: 99.8 hr
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