This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 78-77-3
SMILES : BrCC(C)C
CHEM : Propane, 1-bromo-2-methyl-
MOL FOR: C4 H9 Br1
MOL WT : 137.02
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 87.38 (Adapted Stein & Brown method)
Melting Pt (deg C): -78.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 62 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.26E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -119 deg C
BP (exp database): 91.1 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 543.9
log Kow used: 2.58 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 507 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1285.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-002 atm-m3/mole (2.01E+003 Pa-m3/mole)
Group Method: 1.94E-002 atm-m3/mole (1.97E+003 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: 2.055E-002 atm-m3/mole (2.082E+003 Pa-m3/mole)
VP: 62 mm Hg (source: MPBPVP)
WS: 544 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.58 (KowWin est)
Log Kaw used: -0.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6361
Biowin2 (Non-Linear Model) : 0.0329
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9253 (weeks )
Biowin4 (Primary Survey Model) : 3.6854 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4008
Biowin6 (MITI Non-Linear Model): 0.1656
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8962
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): 7.93E+003 Pa (59.5 mm Hg)
Log Koa (Koawin est ): 2.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.78E-010
Octanol/air (Koa) model: 1.15E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-008
Mackay model : 3.03E-008
Octanol/air (Koa) model: 9.19E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.5486 E-12 cm3/molecule-sec
Half-Life = 6.907 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 82.881 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.2E-008 (Junge-Pankow, Mackay avg)
9.19E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.7 L/kg (MCI method)
Log Koc: 1.783 (MCI method)
Koc : 173.3 L/kg (Kow method)
Log Koc: 2.239 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.203E-010 L/mol-sec
Kb Half-Life at pH 8: 1.826E+008 years
Kb Half-Life at pH 7: 1.826E+009 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.367 (BCF = 23.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5002 days (HL = 0.3161 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.479 (BCF = 30.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.479 (BAF = 30.12)
log Kow used: 2.58 (estimated)
Volatilization from Water:
Henry LC: 0.0194 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.23 hours
Half-Life from Model Lake : 111.6 hours (4.649 days)
Removal In Wastewater Treatment:
Total removal: 88.39 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 1.38 percent
Total to Air: 86.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 44.9 166 1000
Water 48.7 360 1000
Soil 6.19 720 1000
Sediment 0.21 3.24e+003 0
Persistence Time: 127 hr