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CAS Number: 614-45-9
SMILES : O=C(OOC(C)(C)C)c(cccc1)c1
CHEM : Benzenecarboperoxoic acid, 1,1-dimethylethyl ester
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0234 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.12 (Mean VP of Antoine & Grain methods)
MP (exp database): 8 deg C
BP (exp database): 75-76 @ 0.2 mm Hg deg C
VP (exp database): 3.30E-01 mm Hg (4.40E+001 Pa) at 50 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 159.2
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 300.39 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.06E-004 atm-m3/mole (2.08E+001 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: 3.756E-005 atm-m3/mole (3.806E+000 Pa-m3/mole)
VP: 0.0234 mm Hg (source: MPBPVP)
WS: 159 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -2.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.965
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5992
Biowin2 (Non-Linear Model) : 0.5809
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5798 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4190 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2442
Biowin6 (MITI Non-Linear Model): 0.1167
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0042
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): 3.07 Pa (0.023 mm Hg)
Log Koa (Koawin est ): 4.965
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-007
Octanol/air (Koa) model: 2.26E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.53E-005
Mackay model : 7.83E-005
Octanol/air (Koa) model: 1.81E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2793 E-12 cm3/molecule-sec
Half-Life = 4.693 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 56.312 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.68E-005 (Junge-Pankow, Mackay avg)
1.81E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 238.7 L/kg (MCI method)
Log Koc: 2.378 (MCI method)
Koc : 197 L/kg (Kow method)
Log Koc: 2.294 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.236E+002 L/mol-sec
Kb Half-Life at pH 8: 51.659 minutes
Kb Half-Life at pH 7: 8.610 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.574 (BCF = 37.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4090 days (HL = 0.39 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.732 (BCF = 54)
Log BAF Arnot-Gobas method (upper trophic) = 1.732 (BAF = 54)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 0.000206 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.383 hours
Half-Life from Model Lake : 175.6 hours (7.316 days)
Removal In Wastewater Treatment:
Total removal: 13.33 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.49 percent
Total to Air: 8.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.6 113 1000
Water 16.9 900 1000
Soil 78.3 1.8e+003 1000
Sediment 0.232 8.1e+003 0
Persistence Time: 744 hr