1,2,3,4-Hexatetraene
CC=C=C=C=C
InChI=1S/C6H6/c1-3-5-6-4-2/h4H,1H2,2H3
JNUKOTUICJZAIB-UHFFFAOYSA-N
CSID:9990469, http://www.chemspider.com/Chemical-Structure.9990469.html (accessed 04:25, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 75.64 (Adapted Stein & Brown method) Melting Pt (deg C): -83.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 115 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 146.9 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 764.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.046E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: 0.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7104 Biowin2 (Non-Linear Model) : 0.8698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0265 (weeks ) Biowin4 (Primary Survey Model) : 3.7350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4987 Biowin6 (MITI Non-Linear Model): 0.5928 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5359 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.3730 BioHC Half-Life (days) : 2.3603 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.49E+004 Pa (112 mm Hg) Log Koa (Koawin est ): 2.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E-010 Octanol/air (Koa) model: 4.2E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.26E-009 Mackay model : 1.61E-008 Octanol/air (Koa) model: 3.36E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.1360 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.903 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.112500 E-17 cm3/molecule-sec Half-Life = 10.187 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.17E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.43 Log Koc: 1.265 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 = 1.478 (BCF = 30.09) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 0.0967 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9072 hours (54.43 min) Half-Life from Model Lake : 84 hours (3.5 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.42 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.87 percent Total to Air: 95.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.9 1.79 1000 Water 87 360 1000 Soil 9.08 720 1000 Sediment 1.06 3.24e+003 0 Persistence Time: 70.8 hr
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