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CAS Number: 763-69-9

SMILES : O=C(OCC)CCOCC

CHEM : Propanoic acid, 3-ethoxy-, ethyl ester

MOL FOR: C7 H14 O3

MOL WT : 146.19

------------------------------ 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) = 1.08

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

Boiling Pt (deg C): 170.88 (Adapted Stein & Brown method)

Melting Pt (deg C): -26.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.5 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 200 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 9410

log Kow used: 1.08 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 5.55e+004 mg/L (25 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 29775 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.80E-006 atm-m3/mole (4.87E-001 Pa-m3/mole)

Group Method: 4.77E-007 atm-m3/mole (4.83E-002 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: 3.066E-005 atm-m3/mole (3.107E+000 Pa-m3/mole)

VP: 1.5 mm Hg (source: MPBPVP)

WS: 9.41E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.08 (KowWin est)

Log Kaw used: -3.707 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.787

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5048

Biowin2 (Non-Linear Model) : 0.8296

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0077 (weeks )

Biowin4 (Primary Survey Model) : 3.8560 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8209

Biowin6 (MITI Non-Linear Model): 0.9169

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6955

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): 181 Pa (1.36 mm Hg)

Log Koa (Koawin est ): 4.787

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

Mackay model : 1.65E-008

Octanol/air (Koa) model: 1.5E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.98E-007

Mackay model : 1.32E-006

Octanol/air (Koa) model: 1.2E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.8563 E-12 cm3/molecule-sec

Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.095 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.61E-007 (Junge-Pankow, Mackay avg)

1.2E-006 (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 : 23.24 L/kg (Kow method)

Log Koc: 1.366 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.802E-002 L/mol-sec

Kb Half-Life at pH 8: 102.821 days

Kb Half-Life at pH 7: 2.815 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.380 (BCF = 2.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7765 days (HL = 0.01673 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.138 (BCF = 1.375)

Log BAF Arnot-Gobas method (upper trophic) = 0.138 (BAF = 1.375)

log Kow used: 1.08 (estimated)

Volatilization from Water:

Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1485 hours (61.89 days)

Half-Life from Model Lake : 1.63E+004 hours (679.4 days)

Removal In Wastewater Treatment:

Total removal: 1.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.16 11.2 1000

Water 38.8 360 1000

Soil 59.9 720 1000

Sediment 0.0874 3.24e+003 0

Persistence Time: 393 hr

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