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CAS Num: 005405-41-4

SMILES : O=C(OCC)CC(O)C

CHEM : Butanoic acid, 3-hydroxy-, ethyl ester

MOL FOR: C6 H12 O3

MOL WT : 132.16

------------------------------ 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) = 0.31

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

Boiling Pt (deg C): 187.13 (Adapted Stein & Brown method)

Melting Pt (deg C): -16.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.18 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 24.1 (Mean VP of Antoine & Grain methods)

BP (exp database): 185 deg C

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

Water Solubility at 25 deg C (mg/L): 1.592e+005

log Kow used: 0.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.0054e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.50E-008 atm-m3/mole (1.52E-003 Pa-m3/mole)

Group Method: 6.00E-009 atm-m3/mole (6.08E-004 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: 1.966E-007 atm-m3/mole (1.992E-002 Pa-m3/mole)

VP: 0.18 mm Hg (source: MPBPVP)

WS: 1.59E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.31 (KowWin est)

Log Kaw used: -6.212 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.522

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0175

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2073 (weeks )

Biowin4 (Primary Survey Model) : 4.0155 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8728

Biowin6 (MITI Non-Linear Model): 0.9507

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8677

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): 21.5 Pa (0.161 mm Hg)

Log Koa (Koawin est ): 6.522

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

Mackay model : 1.4E-007

Octanol/air (Koa) model: 8.17E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.05E-006

Mackay model : 1.12E-005

Octanol/air (Koa) model: 6.53E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.6768 E-12 cm3/molecule-sec

Half-Life = 1.002 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.022 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.11E-006 (Junge-Pankow, Mackay avg)

6.53E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.431 L/kg (MCI method)

Log Koc: 0.156 (MCI method)

Koc : 4.164 L/kg (Kow method)

Log Koc: 0.620 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec

Kb Half-Life at pH 8: 78.647 days

Kb Half-Life at pH 7: 2.153 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2560 days (HL = 0.005546 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9318)

Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.9318)

log Kow used: 0.31 (estimated)

Volatilization from Water:

Henry LC: 6E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.122E+005 hours (4674 days)

Half-Life from Model Lake : 1.224E+006 hours (5.1E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.132 24 1000

Water 37.7 360 1000

Soil 62.1 720 1000

Sediment 0.0712 3.24e+003 0

Persistence Time: 571 hr

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