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CAS Num: 021188-61-4


CHEM : Hexanoic acid, 3-hydroxy-, ethyl ester, acetate

MOL FOR: C10 H18 O4

MOL WT : 202.25

------------------------------ 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) = 2.30

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

Boiling Pt (deg C): 214.71 (Adapted Stein & Brown method)

Melting Pt (deg C): -59.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.172 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 22.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 466.6

log Kow used: 2.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1164.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.72E-006 atm-m3/mole (1.74E-001 Pa-m3/mole)

Group Method: 3.88E-007 atm-m3/mole (3.93E-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: 9.810E-005 atm-m3/mole (9.940E+000 Pa-m3/mole)

VP: 0.172 mm Hg (source: MPBPVP)

WS: 467 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.30 (KowWin est)

Log Kaw used: -4.153 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.453

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9996

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0326 (weeks )

Biowin4 (Primary Survey Model) : 4.0139 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9461

Biowin6 (MITI Non-Linear Model): 0.9629

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8792

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): 21.2 Pa (0.159 mm Hg)

Log Koa (Koawin est ): 6.453

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

Mackay model : 1.42E-007

Octanol/air (Koa) model: 6.97E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.11E-006

Mackay model : 1.13E-005

Octanol/air (Koa) model: 5.57E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.4852 E-12 cm3/molecule-sec

Half-Life = 1.128 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.532 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.22E-006 (Junge-Pankow, Mackay avg)

5.57E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.81 L/kg (MCI method)

Log Koc: 1.444 (MCI method)

Koc : 116.4 L/kg (Kow method)

Log Koc: 2.066 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.081E-001 L/mol-sec

Kb Half-Life at pH 8: 74.237 days

Kb Half-Life at pH 7: 2.033 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.182 (BCF = 15.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2304 days (HL = 0.005883 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.509 (BCF = 3.229)

Log BAF Arnot-Gobas method (upper trophic) = 0.509 (BAF = 3.229)

log Kow used: 2.30 (estimated)

Volatilization from Water:

Henry LC: 3.88E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2147 hours (89.48 days)

Half-Life from Model Lake : 2.355E+004 hours (981.1 days)

Removal In Wastewater Treatment:

Total removal: 2.66 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.54 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.79 27.1 1000

Water 31.6 360 1000

Soil 66.5 720 1000

Sediment 0.0945 3.24e+003 0

Persistence Time: 455 hr

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