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Borinine
B1=CC=CC=C1
InChI=1S/C5H5B/c1-2-4-6-5-3-1/h1-5H
HXNZTJULPKRNPR-UHFFFAOYSA-N
CSID:9074474, http://www.chemspider.com/Chemical-Structure.9074474.html (accessed 04:36, Jul 9, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 71.86 (Adapted Stein & Brown method) Melting Pt (deg C): -88.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 133 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2038 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1388.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.518E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7114 Biowin2 (Non-Linear Model) : 0.8733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0314 (weeks ) Biowin4 (Primary Survey Model) : 3.7382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5235 Biowin6 (MITI Non-Linear Model): 0.5791 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5814 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.73E+004 Pa (130 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E-010 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.25E-009 Mackay model : 1.38E-008 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.9400 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 1E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 165.5 Log Koc: 2.219 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 = 0.936 (BCF = 8.632) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 0.00652 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 0.9673 hours (58.04 min) Half-Life from Model Lake : 83.61 hours (3.484 days) Removal In Wastewater Treatment: Total removal: 72.18 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.04 percent Total to Air: 71.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.78 1.33 1000 Water 74.9 360 1000 Soil 23 720 1000 Sediment 0.304 3.24e+003 0 Persistence Time: 84.1 hr
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