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- Double-bond stereo
1-Chloro-3-[(1E)-1-propen-1-yl]benzene
Clc1cc(/C=C/C)ccc1
InChI=1S/C9H9Cl/c1-2-4-8-5-3-6-9(10)7-8/h2-7H,1H3/b4-2+
CJIRWMAWYOWROD-DUXPYHPUSA-N
CSID:9598575, http://www.chemspider.com/Chemical-Structure.9598575.html (accessed 15:52, Jul 6, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.06 (Adapted Stein & Brown method) Melting Pt (deg C): -4.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.229 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 31.15 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.594 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-003 atm-m3/mole Group Method: 2.34E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.476E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -0.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4925 Biowin2 (Non-Linear Model) : 0.2361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6553 (weeks-months) Biowin4 (Primary Survey Model) : 3.4622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3099 Biowin6 (MITI Non-Linear Model): 0.1762 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1745 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): 28.1 Pa (0.211 mm Hg) Log Koa (Koawin est ): 4.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-007 Octanol/air (Koa) model: 1.67E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.85E-006 Mackay model : 8.53E-006 Octanol/air (Koa) model: 1.33E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.8256 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.4256 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.220 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.962 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): 6.19E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1547 Log Koc: 3.189 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 = 2.343 (BCF = 220.3) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 0.00234 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.57 hours Half-Life from Model Lake : 120.7 hours (5.03 days) Removal In Wastewater Treatment: Total removal: 59.37 percent Total biodegradation: 0.20 percent Total sludge adsorption: 22.32 percent Total to Air: 36.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.227 2.11 1000 Water 10.7 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.25 8.1e+003 0 Persistence Time: 773 hr
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