- Double-bond stereo
(2E)-1,4-Dibromo-2-butene
C(/C=C/CBr)Br
InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+
RMXLHIUHKIVPAB-OWOJBTEDSA-N
CSID:556548, http://www.chemspider.com/Chemical-Structure.556548.html (accessed 09:49, Mar 29, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.31 (Adapted Stein & Brown method) Melting Pt (deg C): -15.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.226 (Modified Grain method) MP (exp database): 53.4 deg C BP (exp database): 203 deg C Subcooled liquid VP: 0.413 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 157.3 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 435.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.044E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -1.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5534 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7844 (weeks ) Biowin4 (Primary Survey Model) : 3.6099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3805 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4592 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 55.1 Pa (0.413 mm Hg) Log Koa (Koawin est ): 3.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45E-008 Octanol/air (Koa) model: 1.8E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.97E-006 Mackay model : 4.36E-006 Octanol/air (Koa) model: 1.44E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0997 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 37.4894 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.878 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.424 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.070875 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.141750 E-17 cm3/molecule-sec [Trans-] Half-Life = 16.169 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.085 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 3.16E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 1.439 (BCF = 27.47) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 0.00201 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.918 hours Half-Life from Model Lake : 143.6 hours (5.982 days) Removal In Wastewater Treatment: Total removal: 46.53 percent Total biodegradation: 0.07 percent Total sludge adsorption: 2.99 percent Total to Air: 43.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.05 7.6 1000 Water 30.4 360 1000 Soil 66.2 720 1000 Sediment 0.34 3.24e+003 0 Persistence Time: 217 hr
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