1,2-Diallylbenzene
C=C\Cc1ccccc1C\C=C
InChI=1S/C12H14/c1-3-7-11-9-5-6-10-12(11)8-4-2/h3-6,9-10H,1-2,7-8H2
PQVDTVNAMGYHDQ-UHFFFAOYSA-N
CSID:9392451, http://www.chemspider.com/Chemical-Structure.9392451.html (accessed 01:02, Apr 20, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.82 (Adapted Stein & Brown method) Melting Pt (deg C): 3.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0922 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.779 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8373 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.322E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -0.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7815 Biowin2 (Non-Linear Model) : 0.8717 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6998 (weeks-months) Biowin4 (Primary Survey Model) : 3.4824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2000 Biowin6 (MITI Non-Linear Model): 0.1624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2304 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8888 BioHC Half-Life (days) : 7.7406 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 11.5 Pa (0.0866 mm Hg) Log Koa (Koawin est ): 5.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E-007 Octanol/air (Koa) model: 3.2E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.38E-006 Mackay model : 2.08E-005 Octanol/air (Koa) model: 2.56E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.3708 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.126 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 1.51E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5627 Log Koc: 3.750 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 = 2.980 (BCF = 955) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 0.0113 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.349 hours Half-Life from Model Lake : 120.2 hours (5.008 days) Removal In Wastewater Treatment: Total removal: 89.57 percent Total biodegradation: 0.30 percent Total sludge adsorption: 51.33 percent Total to Air: 37.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.27 3.1 1000 Water 8.58 900 1000 Soil 79 1.8e+003 1000 Sediment 12.1 8.1e+003 0 Persistence Time: 910 hr
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