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CAS Num: 072207-94-4

SMILES : O=C(Oc(c(OCC)cc(c1)C(=O))c1)C

CHEM : Benzaldehyde, 4-(acetyloxy)-3-ethoxy-

MOL FOR: C11 H12 O4

MOL WT : 208.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.88

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 308.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 82.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00035 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0467 (Modified Grain method)

Subcooled liquid VP: 0.00124 mm Hg (25 deg C, Mod-Grain method)

: 0.166 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 986.4

log Kow used: 1.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1544.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.27E-008 atm-m3/mole (1.29E-003 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: 9.721E-008 atm-m3/mole (9.850E-003 Pa-m3/mole)

VP: 0.00035 mm Hg (source: MPBPVP)

WS: 986 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.88 (KowWin est)

Log Kaw used: -6.285 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.165

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2391

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8435 (weeks )

Biowin4 (Primary Survey Model) : 4.0501 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1180

Biowin6 (MITI Non-Linear Model): 0.9793

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8891

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): 0.165 Pa (0.00124 mm Hg)

Log Koa (Koawin est ): 8.165

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.81E-005

Octanol/air (Koa) model: 3.59E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000655

Mackay model : 0.00145

Octanol/air (Koa) model: 0.00286

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.1052 E-12 cm3/molecule-sec

Half-Life = 0.344 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.126 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00105 (Junge-Pankow, Mackay avg)

0.00286 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 53.21 L/kg (Kow method)

Log Koc: 1.726 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.633E+000 L/mol-sec

Kb Half-Life at pH 8: 1.731 days

Kb Half-Life at pH 7: 17.313 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.907 (BCF = 8.068 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1911 days (HL = 0.0644 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.756 (BCF = 5.706)

Log BAF Arnot-Gobas method (upper trophic) = 0.756 (BAF = 5.706)

log Kow used: 1.88 (estimated)

Volatilization from Water:

Henry LC: 1.27E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.652E+004 hours (2772 days)

Half-Life from Model Lake : 7.258E+005 hours (3.024E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.15 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.211 8.25 1000

Water 32.5 360 1000

Soil 67.2 720 1000

Sediment 0.0732 3.24e+003 0

Persistence Time: 557 hr

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