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CAS Number: 5292-43-3
SMILES : O=C(OC(C)(C)C)CBr
CHEM : Acetic acid, bromo-, 1,1-dimethylethyl ester
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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 175.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 162 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 777.8
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2938.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Halo Ester
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.73E-005 atm-m3/mole (4.79E+000 Pa-m3/mole)
Group Method: 1.02E-004 atm-m3/mole (1.03E+001 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: 4.026E-004 atm-m3/mole (4.079E+001 Pa-m3/mole)
VP: 1.22 mm Hg (source: MPBPVP)
WS: 778 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -2.714 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.794
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5988
Biowin2 (Non-Linear Model) : 0.1361
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7252 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6772 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6906
Biowin6 (MITI Non-Linear Model): 0.4186
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8201
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): 148 Pa (1.11 mm Hg)
Log Koa (Koawin est ): 4.794
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-008
Octanol/air (Koa) model: 1.53E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-007
Mackay model : 1.62E-006
Octanol/air (Koa) model: 1.22E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5829 E-12 cm3/molecule-sec
Half-Life = 18.349 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.18E-006 (Junge-Pankow, Mackay avg)
1.22E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.14 L/kg (MCI method)
Log Koc: 1.364 (MCI method)
Koc : 102.3 L/kg (Kow method)
Log Koc: 2.010 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.008E+000 L/mol-sec
Kb Half-Life at pH 8: 2.002 days
Kb Half-Life at pH 7: 20.016 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.039 (BCF = 10.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4244 days (HL = 0.03764 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.786 (BCF = 6.105)
Log BAF Arnot-Gobas method (upper trophic) = 0.786 (BAF = 6.105)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.442 hours
Half-Life from Model Lake : 220.1 hours (9.171 days)
Removal In Wastewater Treatment:
Total removal: 7.18 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.14 percent
Total to Air: 4.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.2 440 1000
Water 34.5 900 1000
Soil 55.1 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 498 hr