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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

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