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CAS Number: 107-71-1
SMILES : O=C(OOC(C)(C)C)C
CHEM : Ethaneperoxoic acid, 1,1-dimethylethyl ester
MOL FOR: C6 H12 O3
MOL WT : 132.16
------------------------------ 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) = 1.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 126.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 11.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.55E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5361
log Kow used: 1.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12124 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Peroxy Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-003 atm-m3/mole (1.05E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.763E-004 atm-m3/mole (3.813E+001 Pa-m3/mole)
VP: 11.6 mm Hg (source: MPBPVP)
WS: 5.36E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.44 (KowWin est)
Log Kaw used: -1.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5007
Biowin2 (Non-Linear Model) : 0.3564
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6950 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5036 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3882
Biowin6 (MITI Non-Linear Model): 0.3073
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1836
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): 1.44E+003 Pa (10.8 mm Hg)
Log Koa (Koawin est ): 2.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-009
Octanol/air (Koa) model: 1.59E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-008
Mackay model : 1.67E-007
Octanol/air (Koa) model: 1.27E-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):
1.21E-007 (Junge-Pankow, Mackay avg)
1.27E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.88 L/kg (MCI method)
Log Koc: 1.037 (MCI method)
Koc : 31.07 L/kg (Kow method)
Log Koc: 1.492 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.156E+002 L/mol-sec
Kb Half-Life at pH 8: 16.142 minutes
Kb Half-Life at pH 7: 2.690 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.614 (BCF = 4.112 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7529 days (HL = 0.1767 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.527 (BCF = 3.363)
Log BAF Arnot-Gobas method (upper trophic) = 0.527 (BAF = 3.363)
log Kow used: 1.44 (estimated)
Volatilization from Water:
Henry LC: 0.00104 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.82 hours
Half-Life from Model Lake : 116.3 hours (4.844 days)
Removal In Wastewater Treatment:
Total removal: 31.55 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.39 percent
Total to Air: 30.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 34.6 472 1000
Water 45.8 900 1000
Soil 19.5 1.8e+003 1000
Sediment 0.111 8.1e+003 0
Persistence Time: 206 hr