Allylbenzene
C=CCc1ccccc1
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
HJWLCRVIBGQPNF-UHFFFAOYSA-N
CSID:8950, http://www.chemspider.com/Chemical-Structure.8950.html (accessed 07:39, Apr 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) = 3.39 Log Kow (Exper. database match) = 3.23 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 168.40 (Adapted Stein & Brown method) Melting Pt (deg C): -36.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03 (Mean VP of Antoine & Grain methods) MP (exp database): -40 deg C BP (exp database): 156 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 177.7 log Kow used: 3.23 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.81E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.651E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (exp database) Log Kaw used: -0.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8740 Biowin2 (Non-Linear Model) : 0.9760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8852 (weeks ) Biowin4 (Primary Survey Model) : 3.6136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3645 Biowin6 (MITI Non-Linear Model): 0.4196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2348 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7732 BioHC Half-Life (days) : 5.9323 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 368 Pa (2.76 mm Hg) Log Koa (Koawin est ): 3.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E-009 Octanol/air (Koa) model: 1.31E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.94E-007 Mackay model : 6.52E-007 Octanol/air (Koa) model: 1.04E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0791 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.001 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 4.73E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 955 Log Koc: 2.980 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 = 1.787 (BCF = 61.25) log Kow used: 3.23 (expkow database) Volatilization from Water: Henry LC: 0.00781 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.191 hours Half-Life from Model Lake : 104.1 hours (4.339 days) Removal In Wastewater Treatment: Total removal: 76.36 percent Total biodegradation: 0.06 percent Total sludge adsorption: 5.03 percent Total to Air: 71.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.97 5.93 1000 Water 33.5 360 1000 Soil 62.7 720 1000 Sediment 0.868 3.24e+003 0 Persistence Time: 187 hr
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