- Double-bond stereo
[(1E)-3-Methyl-1-buten-1-yl]cyclopentane
CC(C)/C=C/C1CCCC1
InChI=1S/C10H18/c1-9(2)7-8-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3/b8-7+
ITOSFAIUTHOCNL-BQYQJAHWSA-N
CSID:19749573, http://www.chemspider.com/Chemical-Structure.19749573.html (accessed 08:34, Dec 11, 2023)
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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.86 (Adapted Stein & Brown method) Melting Pt (deg C): -48.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.055 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.240E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: 1.175 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6817 Biowin2 (Non-Linear Model) : 0.7399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8936 (weeks ) Biowin4 (Primary Survey Model) : 3.6483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3547 Biowin6 (MITI Non-Linear Model): 0.3424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0766 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9560 BioHC Half-Life (days) : 9.0365 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 308 Pa (2.31 mm Hg) Log Koa (Koawin est ): 3.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74E-009 Octanol/air (Koa) model: 9.89E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.52E-007 Mackay model : 7.79E-007 Octanol/air (Koa) model: 7.91E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.1704 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 71.7704 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.000 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.788 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): 5.66E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1476 Log Koc: 3.169 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 = 2.979 (BCF = 952.9) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 0.366 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.202 hours Half-Life from Model Lake : 111.7 hours (4.654 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.51 percent Total biodegradation: 0.14 percent Total sludge adsorption: 42.68 percent Total to Air: 56.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.7 1.38 1000 Water 30.1 360 1000 Soil 47.8 720 1000 Sediment 21.4 3.24e+003 0 Persistence Time: 201 hr
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