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- Double-bond stereo
(3E)-2-Methyl-3-nonene
CCCCC/C=C/C(C)C
InChI=1S/C10H20/c1-4-5-6-7-8-9-10(2)3/h8-10H,4-7H2,1-3H3/b9-8+
PBPKUNGABCJYBB-CMDGGOBGSA-N
CSID:4517914, http://www.chemspider.com/Chemical-Structure.4517914.html (accessed 04:24, Jun 1, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.23 (Adapted Stein & Brown method) Melting Pt (deg C): -56.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14 (Mean VP of Antoine & Grain methods) BP (exp database): 161 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.398 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.145E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: 1.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7892 Biowin2 (Non-Linear Model) : 0.9459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1875 (weeks ) Biowin4 (Primary Survey Model) : 3.9144 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4554 Biowin6 (MITI Non-Linear Model): 0.5522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0707 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7424 BioHC Half-Life (days) : 5.5263 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 384 Pa (2.88 mm Hg) Log Koa (Koawin est ): 3.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E-009 Octanol/air (Koa) model: 4.18E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.82E-007 Mackay model : 6.25E-007 Octanol/air (Koa) model: 3.34E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.9656 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 71.5656 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.793 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.54E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1445 Log Koc: 3.160 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 = 3.122 (BCF = 1325) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.31 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.209 hours Half-Life from Model Lake : 112.5 hours (4.687 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.86 percent Total biodegradation: 0.14 percent Total sludge adsorption: 47.11 percent Total to Air: 52.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.859 1.39 1000 Water 34.7 360 1000 Soil 28 720 1000 Sediment 36.4 3.24e+003 0 Persistence Time: 174 hr
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