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CAS Number: 106-95-6
SMILES : BrCC=C
CHEM : 1-Propene, 3-bromo-
MOL FOR: C3 H5 Br1
MOL WT : 120.98
------------------------------ 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) = 2.02
Log Kow (Exper. database match) = 1.79
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
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)
VP (Pa, 25 deg C) : 1.9E+004 (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 v1.42):
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
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-002 atm-m3/mole (1.13E+003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.670E-003 atm-m3/mole (7.772E+002 Pa-m3/mole)
VP: 142 mm Hg (source: MPBPVP)
WS: 2.95E+003 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
2.67E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.6 L/kg (MCI method)
Log Koc: 1.598 (MCI method)
Koc : 35.74 L/kg (Kow method)
Log Koc: 1.553 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.848 (BCF = 7.048 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7030 days (HL = 0.1981 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.804 (BCF = 6.37)
Log BAF Arnot-Gobas method (upper trophic) = 0.804 (BAF = 6.37)
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 11.8 1000
Water 74.3 360 1000
Soil 11.4 720 1000
Sediment 0.258 3.24e+003 0
Persistence Time: 84 hr