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CAS Number: 74-83-9
SMILES : BrC
CHEM : Methane, bromo-
MOL FOR: C1 H3 Br1
MOL WT : 94.94
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.18
Log Kow (Exper. database match) = 1.19
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 26.06 (Adapted Stein & Brown method)
Melting Pt (deg C): -105.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.59E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.12E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -93.7 deg C
BP (exp database): 3.5 deg C
VP (exp database): 1.62E+03 mm Hg (2.16E+005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.164e+004
log Kow used: 1.19 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.52e+004 mg/L (25 deg C)
Exper. Ref: HORVATH,AL (1982)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21705 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Bromoalkanes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.49E-003 atm-m3/mole (8.60E+002 Pa-m3/mole)
Group Method: 6.29E-003 atm-m3/mole (6.37E+002 Pa-m3/mole)
Exper Database: 7.34E-03 atm-m3/mole (7.44E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.156E-003 atm-m3/mole (8.264E+002 Pa-m3/mole)
VP: 1.59E+003 mm Hg (source: MPBPVP)
WS: 1.16E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.19 (exp database)
Log Kaw used: -0.523 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.713
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6562
Biowin2 (Non-Linear Model) : 0.0583
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0183 (weeks )
Biowin4 (Primary Survey Model) : 3.7461 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5269
Biowin6 (MITI Non-Linear Model): 0.3204
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1156
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): 2.16E+005 Pa (1.62E+003 mm Hg)
Log Koa (Koawin est ): 1.713
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.39E-011
Octanol/air (Koa) model: 1.27E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.02E-010
Mackay model : 1.11E-009
Octanol/air (Koa) model: 1.01E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0381 E-12 cm3/molecule-sec
Half-Life = 280.882 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.06E-010 (Junge-Pankow, Mackay avg)
1.01E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.22 L/kg (MCI method)
Log Koc: 1.121 (MCI method)
Koc : 10.77 L/kg (Kow method)
Log Koc: 1.032 (Kow method)
Experimental Log Koc: 1.34 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.795E-004 L/mol-sec
Kb Half-Life at pH 8: 122.375 years
Kb Half-Life at pH 7: 1223.748 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.452 (BCF = 2.832 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8963 days (HL = 0.127 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.351 (BCF = 2.243)
Log BAF Arnot-Gobas method (upper trophic) = 0.351 (BAF = 2.243)
log Kow used: 1.19 (expkow database)
Volatilization from Water:
Henry LC: 0.00734 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.072 hours
Half-Life from Model Lake : 93.4 hours (3.891 days)
Removal In Wastewater Treatment:
Total removal: 74.38 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 0.68 percent
Total to Air: 73.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 53.1 6.39e+003 1000
Water 41.9 360 1000
Soil 4.88 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 151 hr