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- Double-bond stereo
9-[(E)-2-Phenylvinyl]anthracene
c1ccc(cc1)/C=C/c2c3ccccc3cc4c2cccc4
InChI=1S/C22H16/c1-2-8-17(9-3-1)14-15-22-20-12-6-4-10-18(20)16-19-11-5-7-13-21(19)22/h1-16H/b15-14+
HCSGQHDONHRJCM-CCEZHUSRSA-N
CSID:1408561, http://www.chemspider.com/Chemical-Structure.1408561.html (accessed 12:28, Apr 24, 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) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.23 (Adapted Stein & Brown method) Melting Pt (deg C): 162.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-008 (Modified Grain method) Subcooled liquid VP: 9.09E-007 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): 0.001661 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-006 atm-m3/mole Group Method: 2.34E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.751E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -4.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7422 Biowin2 (Non-Linear Model) : 0.6956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6016 (weeks-months) Biowin4 (Primary Survey Model) : 3.4481 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0055 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4288 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.1607 BioHC Half-Life (days) : 144.7611 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000121 Pa (9.09E-007 mm Hg) Log Koa (Koawin est ): 11.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0248 Octanol/air (Koa) model: 0.0386 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.472 Mackay model : 0.664 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.8394 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 103.4394 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.339 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.241 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): 0.568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.676E+006 Log Koc: 6.428 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 = 4.595 (BCF = 3.933e+004) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 2.34E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4191 hours (174.6 days) Half-Life from Model Lake : 4.586E+004 hours (1911 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0182 1.2 1000 Water 2.22 900 1000 Soil 29.6 1.8e+003 1000 Sediment 68.1 8.1e+003 0 Persistence Time: 3.01e+003 hr
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