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CAS Num: 005461-06-3

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

CHEM : Octanoic acid, 2-methylpropyl ester

MOL FOR: C12 H24 O2

MOL WT : 200.32

------------------------------ 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) = 4.72

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

Boiling Pt (deg C): 236.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 1.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0544 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.25 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 4.064

log Kow used: 4.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.5029 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.25E-003 atm-m3/mole (2.28E+002 Pa-m3/mole)

Group Method: 3.01E-003 atm-m3/mole (3.05E+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: 3.528E-003 atm-m3/mole (3.575E+002 Pa-m3/mole)

VP: 0.0544 mm Hg (source: MPBPVP)

WS: 4.06 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.72 (KowWin est)

Log Kaw used: -1.036 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.756

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9348

Biowin2 (Non-Linear Model) : 0.9977

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1950 (weeks )

Biowin4 (Primary Survey Model) : 4.0567 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7564

Biowin6 (MITI Non-Linear Model): 0.8960

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4676

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): 6.91 Pa (0.0518 mm Hg)

Log Koa (Koawin est ): 5.756

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

Mackay model : 4.34E-007

Octanol/air (Koa) model: 1.4E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.57E-005

Mackay model : 3.47E-005

Octanol/air (Koa) model: 1.12E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.8833 E-12 cm3/molecule-sec

Half-Life = 0.900 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.801 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.52E-005 (Junge-Pankow, Mackay avg)

1.12E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 598 L/kg (MCI method)

Log Koc: 2.777 (MCI method)

Koc : 2953 L/kg (Kow method)

Log Koc: 3.470 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.416E-002 L/mol-sec

Kb Half-Life at pH 8: 234.845 days

Kb Half-Life at pH 7: 6.430 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.781 (BCF = 603.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6133 days (HL = 0.2436 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.007 (BCF = 101.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.007 (BAF = 101.6)

log Kow used: 4.72 (estimated)

Volatilization from Water:

Henry LC: 0.00301 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.72 hours

Half-Life from Model Lake : 137.4 hours (5.726 days)

Removal In Wastewater Treatment:

Total removal: 78.85 percent

Total biodegradation: 0.43 percent

Total sludge adsorption: 56.88 percent

Total to Air: 21.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.71 21.6 1000

Water 24.4 360 1000

Soil 69.4 720 1000

Sediment 0.554 3.24e+003 0

Persistence Time: 264 hr

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