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CAS Num: 005458-59-3

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

CHEM : ISOPROPYL OCTANOATE

MOL FOR: C11 H22 O2

MOL WT : 186.30

------------------------------ 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) = 4.23

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

Boiling Pt (deg C): 218.34 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.143 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 19 (Mean VP of Antoine & Grain methods)

BP (exp database): 93.8 @ 10 mm Hg deg C

VP (exp database): 1.09E-01 mm Hg (1.45E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 12.56

log Kow used: 4.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 24.028 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.69E-003 atm-m3/mole (1.71E+002 Pa-m3/mole)

Group Method: 2.94E-003 atm-m3/mole (2.98E+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: 2.791E-003 atm-m3/mole (2.828E+002 Pa-m3/mole)

VP: 0.143 mm Hg (source: MPBPVP)

WS: 12.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.23 (KowWin est)

Log Kaw used: -1.161 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.391

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9415

Biowin2 (Non-Linear Model) : 0.9981

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2260 (weeks )

Biowin4 (Primary Survey Model) : 4.0770 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7487

Biowin6 (MITI Non-Linear Model): 0.8937

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4416

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): 14.5 Pa (0.109 mm Hg)

Log Koa (Koawin est ): 5.391

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

Mackay model : 2.06E-007

Octanol/air (Koa) model: 6.04E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.46E-006

Mackay model : 1.65E-005

Octanol/air (Koa) model: 4.83E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.7630 E-12 cm3/molecule-sec

Half-Life = 0.994 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.925 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.2E-005 (Junge-Pankow, Mackay avg)

4.83E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 328.2 L/kg (MCI method)

Log Koc: 2.516 (MCI method)

Koc : 1582 L/kg (Kow method)

Log Koc: 3.199 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.710E-002 L/mol-sec

Kb Half-Life at pH 8: 170.326 days

Kb Half-Life at pH 7: 4.663 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.457 (BCF = 286.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7524 days (HL = 0.1768 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.862 (BCF = 72.71)

Log BAF Arnot-Gobas method (upper trophic) = 1.862 (BAF = 72.72)

log Kow used: 4.23 (estimated)

Volatilization from Water:

Henry LC: 0.00294 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.665 hours

Half-Life from Model Lake : 132.6 hours (5.525 days)

Removal In Wastewater Treatment:

Total removal: 68.36 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 33.26 percent

Total to Air: 34.83 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 7.97 23.9 1000

Water 29.6 360 1000

Soil 62 720 1000

Sediment 0.413 3.24e+003 0

Persistence Time: 219 hr

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