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CAS Number: 540-88-5
SMILES : O=C(OC(C)(C)C)C
CHEM : Acetic acid, 1,1-dimethylethyl ester
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.74
Log Kow (Exper. database match) = 1.76
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 102.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -62.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 42.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.68E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 97 deg C
VP (exp database): 4.70E+01 mm Hg (6.27E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3254
log Kow used: 1.76 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8330 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10656 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-004 atm-m3/mole (4.16E+001 Pa-m3/mole)
Group Method: 3.38E-004 atm-m3/mole (3.42E+001 Pa-m3/mole)
Exper Database: 8.62E-04 atm-m3/mole (8.73E+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: 2.001E-003 atm-m3/mole (2.027E+002 Pa-m3/mole)
VP: 42.6 mm Hg (source: MPBPVP)
WS: 3.25E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.76 (exp database)
Log Kaw used: -1.453 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.213
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6825
Biowin2 (Non-Linear Model) : 0.9762
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8706 (weeks )
Biowin4 (Primary Survey Model) : 3.7557 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7796
Biowin6 (MITI Non-Linear Model): 0.8904
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3554
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): 6.27E+003 Pa (47 mm Hg)
Log Koa (Koawin est ): 3.213
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.79E-010
Octanol/air (Koa) model: 4.01E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.73E-008
Mackay model : 3.83E-008
Octanol/air (Koa) model: 3.21E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5440 E-12 cm3/molecule-sec
Half-Life = 19.662 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.78E-008 (Junge-Pankow, Mackay avg)
3.21E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.13 L/kg (MCI method)
Log Koc: 1.084 (MCI method)
Koc : 68.08 L/kg (Kow method)
Log Koc: 1.833 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec
Kb Half-Life at pH 8: 174.013 days
Kb Half-Life at pH 7: 4.764 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.828 (BCF = 6.734 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3726 days (HL = 0.04241 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.611 (BCF = 4.085)
Log BAF Arnot-Gobas method (upper trophic) = 0.611 (BAF = 4.085)
log Kow used: 1.76 (expkow database)
Volatilization from Water:
Henry LC: 0.000862 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.832 hours
Half-Life from Model Lake : 110.4 hours (4.598 days)
Removal In Wastewater Treatment:
Total removal: 28.17 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.55 percent
Total to Air: 26.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 35.6 570 1000
Water 39.8 360 1000
Soil 24.6 720 1000
Sediment 0.0931 3.24e+003 0
Persistence Time: 186 hr