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- Double-bond stereo
(1E)-1-Penten-1-ylbenzene
CCC/C=C/c1ccccc1
InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h4-10H,2-3H2,1H3/b8-5+
KHMYONNPZWOTKW-VMPITWQZSA-N
CSID:4521397, http://www.chemspider.com/Chemical-Structure.4521397.html (accessed 05:19, May 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.58 (Adapted Stein & Brown method) Melting Pt (deg C): -12.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.153 (Mean VP of Antoine & Grain methods) BP (exp database): 217 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.1 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-003 atm-m3/mole Group Method: 6.58E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.722E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -0.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9144 Biowin2 (Non-Linear Model) : 0.9898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1964 (weeks ) Biowin4 (Primary Survey Model) : 3.9107 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4298 Biowin6 (MITI Non-Linear Model): 0.4601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0847 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6384 BioHC Half-Life (days) : 4.3488 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 18.9 Pa (0.142 mm Hg) Log Koa (Koawin est ): 4.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-007 Octanol/air (Koa) model: 1.53E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.72E-006 Mackay model : 1.27E-005 Octanol/air (Koa) model: 1.23E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.6981 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.2981 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.879 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): 9.2E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3249 Log Koc: 3.512 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 = 2.603 (BCF = 400.9) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 0.00658 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.342 hours Half-Life from Model Lake : 116 hours (4.835 days) Removal In Wastewater Treatment: Total removal: 80.20 percent Total biodegradation: 0.21 percent Total sludge adsorption: 32.62 percent Total to Air: 47.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.398 2.06 1000 Water 16.4 360 1000 Soil 79.3 720 1000 Sediment 3.93 3.24e+003 0 Persistence Time: 381 hr
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