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CAS Num: 007384-98-7

SMILES : O=C(OCC(OC(=O)CCCCCCC)C)CCCCCCC

CHEM : Octanoic acid, 1-methyl-1,2-ethanediyl ester

MOL FOR: C19 H36 O4

MOL WT : 328.50

------------------------------ 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) = 6.72

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

Boiling Pt (deg C): 351.40 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000122 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0163 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01534

log Kow used: 6.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.027776 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.20E-005 atm-m3/mole (2.23E+000 Pa-m3/mole)

Group Method: 8.68E-006 atm-m3/mole (8.79E-001 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: 3.438E-003 atm-m3/mole (3.483E+002 Pa-m3/mole)

VP: 0.000122 mm Hg (source: MPBPVP)

WS: 0.0153 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.72 (KowWin est)

Log Kaw used: -3.046 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.766

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1564

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3503 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3699 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0153

Biowin6 (MITI Non-Linear Model): 0.9700

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4776

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): 0.0163 Pa (0.000122 mm Hg)

Log Koa (Koawin est ): 9.766

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

Mackay model : 0.000184

Octanol/air (Koa) model: 0.00143

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00662

Mackay model : 0.0145

Octanol/air (Koa) model: 0.103

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.4722 E-12 cm3/molecule-sec

Half-Life = 0.522 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.270 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0106 (Junge-Pankow, Mackay avg)

0.103 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6167 L/kg (MCI method)

Log Koc: 3.790 (MCI method)

Koc : 3.243E+004 L/kg (Kow method)

Log Koc: 4.511 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.836E-001 L/mol-sec

Kb Half-Life at pH 8: 43.696 days

Kb Half-Life at pH 7: 1.196 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.724 (BCF = 529.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9097 days (HL = 0.1231 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.411 (BCF = 25.74)

Log BAF Arnot-Gobas method (upper trophic) = 1.412 (BAF = 25.84)

log Kow used: 6.72 (estimated)

Volatilization from Water:

Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 124.1 hours (5.171 days)

Half-Life from Model Lake : 1506 hours (62.74 days)

Removal In Wastewater Treatment:

Total removal: 93.67 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.89 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 1.76 12.5 1000

Water 26.2 208 1000

Soil 69.6 416 1000

Sediment 2.47 1.87e+003 0

Persistence Time: 290 hr

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