- Double-bond stereo
(3E)-7-Methyl-3-octene
CC/C=C/CCC(C)C
InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+
PVWWZQTXWUTHQT-AATRIKPKSA-N
CSID:4515243, http://www.chemspider.com/Chemical-Structure.4515243.html (accessed 03:19, Apr 18, 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): 136.06 (Adapted Stein & Brown method) Melting Pt (deg C): -68.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.182 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-001 atm-m3/mole Group Method: 1.51E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.753E-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: 1.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7959 Biowin2 (Non-Linear Model) : 0.9552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2185 (weeks ) Biowin4 (Primary Survey Model) : 3.9347 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4478 Biowin6 (MITI Non-Linear Model): 0.5462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0447 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6760 BioHC Half-Life (days) : 4.7428 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.17E+003 Pa (8.75 mm Hg) Log Koa (Koawin est ): 2.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E-009 Octanol/air (Koa) model: 1.79E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.29E-008 Mackay model : 2.06E-007 Octanol/air (Koa) model: 1.43E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.7839 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.3839 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.044 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.824 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): 1.49E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 783.4 Log Koc: 2.894 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 = 2.744 (BCF = 554.7) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 0.99 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.147 hours Half-Life from Model Lake : 106.7 hours (4.447 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 32.46 percent Total to Air: 67.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.46 1.39 1000 Water 56.8 360 1000 Soil 21.4 720 1000 Sediment 20.3 3.24e+003 0 Persistence Time: 108 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight