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3-Bromo-1-propene
C=CCBr
InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2
BHELZAPQIKSEDF-UHFFFAOYSA-N
CSID:7553, http://www.chemspider.com/Chemical-Structure.7553.html (accessed 07:09, 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) = 2.02 Log Kow (Exper. database match) = 1.79 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 75.71 (Adapted Stein & Brown method) Melting Pt (deg C): -80.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 142 (Mean VP of Antoine & Grain methods) MP (exp database): -119 deg C BP (exp database): 70.1 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2947 log Kow used: 1.79 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3830 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2413.2 mg/L Wat Sol (Exper. database match) = 3830.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.670E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (exp database) Log Kaw used: -0.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6438 Biowin2 (Non-Linear Model) : 0.0410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9608 (weeks ) Biowin4 (Primary Survey Model) : 3.7086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5170 Biowin6 (MITI Non-Linear Model): 0.2674 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0006 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): 1.85E+004 Pa (139 mm Hg) Log Koa (Koawin est ): 2.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-010 Octanol/air (Koa) model: 3.33E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.85E-009 Mackay model : 1.29E-008 Octanol/air (Koa) model: 2.67E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2495 E-12 cm3/molecule-sec Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.339 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.157500 E-17 cm3/molecule-sec Half-Life = 7.276 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 9.4E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 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 = 0.678 (BCF = 4.768) log Kow used: 1.79 (expkow database) Volatilization from Water: Henry LC: 0.0111 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.18 hours Half-Life from Model Lake : 105.1 hours (4.379 days) Removal In Wastewater Treatment: Total removal: 81.35 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.70 percent Total to Air: 80.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 14.5 11.8 1000 Water 76.5 360 1000 Soil 8.77 720 1000 Sediment 0.221 3.24e+003 0 Persistence Time: 81.6 hr
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