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CAS Number: 4224-70-8
SMILES : O=C(O)CCCCCBr
CHEM : Hexanoic acid, 6-bromo-
MOL FOR: C6 H11 Br1 O2
MOL WT : 195.06
------------------------------ 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) = 2.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00927 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24 (Modified Grain method)
MP (exp database): 35 deg C
Subcooled liquid VP: 0.0114 mm Hg (25 deg C, Mod-Grain method)
: 1.52 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1038
log Kow used: 2.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2925.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-007 atm-m3/mole (1.99E-002 Pa-m3/mole)
Group Method: 2.23E-008 atm-m3/mole (2.26E-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: 2.292E-006 atm-m3/mole (2.322E-001 Pa-m3/mole)
VP: 0.00927 mm Hg (source: MPBPVP)
WS: 1.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (KowWin est)
Log Kaw used: -5.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.486
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6812
Biowin2 (Non-Linear Model) : 0.0276
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1617 (weeks )
Biowin4 (Primary Survey Model) : 3.9873 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6568
Biowin6 (MITI Non-Linear Model): 0.4063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5119
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): 1.52 Pa (0.0114 mm Hg)
Log Koa (Koawin est ): 7.486
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-006
Octanol/air (Koa) model: 7.52E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.13E-005
Mackay model : 0.000158
Octanol/air (Koa) model: 0.000601
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.0578 E-12 cm3/molecule-sec
Half-Life = 2.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.377 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000115 (Junge-Pankow, Mackay avg)
0.000601 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.88 L/kg (MCI method)
Log Koc: 1.201 (MCI method)
Koc : 30.04 L/kg (Kow method)
Log Koc: 1.478 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5266 days (HL = 0.2974 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.331 (BCF = 21.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.331 (BAF = 21.41)
log Kow used: 2.39 (estimated)
Volatilization from Water:
Henry LC: 2.23E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.667E+004 hours (1528 days)
Half-Life from Model Lake : 4.002E+005 hours (1.667E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.82 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.407 50.8 1000
Water 28.9 360 1000
Soil 70.6 720 1000
Sediment 0.0723 3.24e+003 0
Persistence Time: 616 hr