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- Double-bond stereo
1-Chloro-4-[(1E)-1-nonen-1-yl]benzene
CCCCCCC/C=C/c1ccc(cc1)Cl
InChI=1S/C15H21Cl/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h8-13H,2-7H2,1H3/b9-8+
LKBITFVALDMSGI-CMDGGOBGSA-N
CSID:10318323, http://www.chemspider.com/Chemical-Structure.10318323.html (accessed 04:19, Jun 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) = 6.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.76 (Adapted Stein & Brown method) Melting Pt (deg C): 58.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000569 (Modified Grain method) Subcooled liquid VP: 0.00116 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0359 log Kow used: 6.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-002 atm-m3/mole Group Method: 2.23E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.938E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.90 (KowWin est) Log Kaw used: -0.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5608 Biowin2 (Non-Linear Model) : 0.3716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7676 (weeks ) Biowin4 (Primary Survey Model) : 3.6098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3560 Biowin6 (MITI Non-Linear Model): 0.1986 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3363 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.155 Pa (0.00116 mm Hg) Log Koa (Koawin est ): 7.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-005 Octanol/air (Koa) model: 2.71E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0007 Mackay model : 0.00155 Octanol/air (Koa) model: 0.000217 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.8067 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 73.4067 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.089E+004 Log Koc: 4.785 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 = 4.612 (BCF = 4.092e+004) log Kow used: 6.90 (estimated) Volatilization from Water: Henry LC: 0.0223 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.611 hours Half-Life from Model Lake : 146.6 hours (6.108 days) Removal In Wastewater Treatment: Total removal: 94.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 91.37 percent Total to Air: 1.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0864 1.98 1000 Water 4.26 360 1000 Soil 30.5 720 1000 Sediment 65.2 3.24e+003 0 Persistence Time: 1.14e+003 hr
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