Try beta.chemspider
2,5-Dimethyl-1,6-heptadiene
CC(CCC(=C)C)C=C
InChI=1S/C9H16/c1-5-9(4)7-6-8(2)3/h5,9H,1-2,6-7H2,3-4H3
QDURDEDFGSDOQY-UHFFFAOYSA-N
CSID:465967, http://www.chemspider.com/Chemical-Structure.465967.html (accessed 18:53, May 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 119.29 (Adapted Stein & Brown method) Melting Pt (deg C): -79.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 19.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.27 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.427E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: 1.280 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6884 Biowin2 (Non-Linear Model) : 0.7764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9246 (weeks ) Biowin4 (Primary Survey Model) : 3.6685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4225 Biowin6 (MITI Non-Linear Model): 0.4700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1955 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6866 BioHC Half-Life (days) : 4.8595 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.41E+003 Pa (18.1 mm Hg) Log Koa (Koawin est ): 3.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-009 Octanol/air (Koa) model: 3.8E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.49E-008 Mackay model : 9.94E-008 Octanol/air (Koa) model: 3.04E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.9513 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.547 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): 7.22E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 687.9 Log Koc: 2.838 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 = 2.743 (BCF = 553.1) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 0.466 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139 hours Half-Life from Model Lake : 105.9 hours (4.412 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.59 percent Total biodegradation: 0.11 percent Total sludge adsorption: 32.56 percent Total to Air: 66.92 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.01 2.44 1000 Water 46.8 360 1000 Soil 34.5 720 1000 Sediment 16.7 3.24e+003 0 Persistence Time: 131 hr
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