2,4-Dimethyl-1,3-pentadiene
CC(=CC(=C)C)C
InChI=1S/C7H12/c1-6(2)5-7(3)4/h5H,1H2,2-4H3
CMSUNVGIWAFNBG-UHFFFAOYSA-N
CSID:59470, http://www.chemspider.com/Chemical-Structure.59470.html (accessed 07:30, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 88.56 (Adapted Stein & Brown method) Melting Pt (deg C): -100.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 56.9 (Mean VP of Antoine & Grain methods) MP (exp database): -114 deg C BP (exp database): 93.2 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 33.01 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 496.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-001 atm-m3/mole Group Method: 8.88E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.181E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: 1.089 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7018 Biowin2 (Non-Linear Model) : 0.8379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9866 (weeks ) Biowin4 (Primary Survey Model) : 3.7090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4458 Biowin6 (MITI Non-Linear Model): 0.4733 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3768 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.1792 BioHC Half-Life (days) : 1.5108 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.28E+003 Pa (54.6 mm Hg) Log Koa (Koawin est ): 2.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.12E-010 Octanol/air (Koa) model: 6.93E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.49E-008 Mackay model : 3.3E-008 Octanol/air (Koa) model: 5.55E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.4080 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.39E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 193 Log Koc: 2.286 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 = 2.026 (BCF = 106.1) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 0.0888 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.007 hours Half-Life from Model Lake : 93.22 hours (3.884 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.32 percent Total biodegradation: 0.04 percent Total sludge adsorption: 7.63 percent Total to Air: 89.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.276 0.228 1000 Water 65.2 360 1000 Soil 31.4 720 1000 Sediment 3.14 3.24e+003 0 Persistence Time: 94.3 hr
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