- Double-bond stereo
1-Methyl-2-[(E)-2-phenylvinyl]benzene
Cc1ccccc1/C=C/c2ccccc2
InChI=1S/C15H14/c1-13-7-5-6-10-15(13)12-11-14-8-3-2-4-9-14/h2-12H,1H3/b12-11+
PEBXLTUWFWEWGV-VAWYXSNFSA-N
CSID:4524879, http://www.chemspider.com/Chemical-Structure.4524879.html (accessed 16:40, May 31, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.65 (Adapted Stein & Brown method) Melting Pt (deg C): 55.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000803 (Modified Grain method) Subcooled liquid VP: 0.00152 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): 2.183 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-004 atm-m3/mole Group Method: 5.23E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.403E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -2.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8378 Biowin2 (Non-Linear Model) : 0.9325 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7170 (weeks-months) Biowin4 (Primary Survey Model) : 3.5038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2620 Biowin6 (MITI Non-Linear Model): 0.1628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3234 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7233 BioHC Half-Life (days) : 5.2887 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.203 Pa (0.00152 mm Hg) Log Koa (Koawin est ): 7.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E-005 Octanol/air (Koa) model: 5.15E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000534 Mackay model : 0.00118 Octanol/air (Koa) model: 0.000412 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.1548 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.7548 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.032 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.814 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.444E+004 Log Koc: 4.537 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 = 3.205 (BCF = 1603) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 5.23E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 17.03 hours Half-Life from Model Lake : 302.6 hours (12.61 days) Removal In Wastewater Treatment: Total removal: 79.97 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.85 percent Total to Air: 0.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0573 1.42 1000 Water 9.96 900 1000 Soil 63.5 1.8e+003 1000 Sediment 26.5 8.1e+003 0 Persistence Time: 1.36e+003 hr
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