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CAS Number: 7766-50-9
SMILES : C=CCCCCCCCCCBr
CHEM :
MOL FOR: C11 H21 Br1
MOL WT : 233.19
------------------------------ 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) = 5.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0536 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.15 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2422
log Kow used: 5.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.23521 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-001 atm-m3/mole (1.09E+004 Pa-m3/mole)
Group Method: 5.73E-002 atm-m3/mole (5.81E+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: 6.790E-002 atm-m3/mole (6.880E+003 Pa-m3/mole)
VP: 0.0536 mm Hg (source: MPBPVP)
WS: 0.242 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.95 (KowWin est)
Log Kaw used: 0.645 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.305
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5904
Biowin2 (Non-Linear Model) : 0.0086
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7128 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5467 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5784
Biowin6 (MITI Non-Linear Model): 0.3076
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2085
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): 6.93 Pa (0.052 mm Hg)
Log Koa (Koawin est ): 5.305
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.33E-007
Octanol/air (Koa) model: 4.95E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.56E-005
Mackay model : 3.46E-005
Octanol/air (Koa) model: 3.96E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.7772 E-12 cm3/molecule-sec
Half-Life = 0.291 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.490 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.51E-005 (Junge-Pankow, Mackay avg)
3.96E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4818 L/kg (MCI method)
Log Koc: 3.683 (MCI method)
Koc : 1.457E+005 L/kg (Kow method)
Log Koc: 5.164 (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 = 2.219 (BCF = 165.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4814 days (HL = 3.03 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.015 (BCF = 1034)
Log BAF Arnot-Gobas method (upper trophic) = 3.159 (BAF = 1444)
log Kow used: 5.95 (estimated)
Volatilization from Water:
Henry LC: 0.0573 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.574 hours
Half-Life from Model Lake : 145.2 hours (6.051 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.21 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 73.67 percent
Total to Air: 22.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.33 5.35 1000
Water 32.5 900 1000
Soil 56.5 1.8e+003 1000
Sediment 8.66 8.1e+003 0
Persistence Time: 246 hr