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CAS Num: 006624-58-4

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

CHEM : HEXANOIC ACID, 1-METHYLHEXYL ESTER

MOL FOR: C13 H26 O2

MOL WT : 214.35

------------------------------ 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) = 5.21

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

Boiling Pt (deg C): 254.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0212 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.83 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1.309

log Kow used: 5.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.3313 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.98E-003 atm-m3/mole (3.02E+002 Pa-m3/mole)

Group Method: 5.87E-003 atm-m3/mole (5.95E+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: 4.568E-003 atm-m3/mole (4.628E+002 Pa-m3/mole)

VP: 0.0212 mm Hg (source: MPBPVP)

WS: 1.31 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.21 (KowWin est)

Log Kaw used: -0.914 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.124

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0365

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4624 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3056 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7641

Biowin6 (MITI Non-Linear Model): 0.8983

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1758

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): 2.79 Pa (0.0209 mm Hg)

Log Koa (Koawin est ): 6.124

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

Mackay model : 1.08E-006

Octanol/air (Koa) model: 3.27E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.89E-005

Mackay model : 8.61E-005

Octanol/air (Koa) model: 2.61E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.0388 E-12 cm3/molecule-sec

Half-Life = 0.762 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.143 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.25E-005 (Junge-Pankow, Mackay avg)

2.61E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1141 L/kg (MCI method)

Log Koc: 3.057 (MCI method)

Koc : 5512 L/kg (Kow method)

Log Koc: 3.741 (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 = 1.731 (BCF = 53.78 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4400 days (HL = 0.3631 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.173 (BCF = 148.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.174 (BAF = 149.1)

log Kow used: 5.21 (estimated)

Volatilization from Water:

Henry LC: 0.00587 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.64 hours

Half-Life from Model Lake : 140.7 hours (5.861 days)

Removal In Wastewater Treatment:

Total removal: 89.06 percent

Total biodegradation: 0.52 percent

Total sludge adsorption: 71.99 percent

Total to Air: 16.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.07 18.3 1000

Water 25.6 208 1000

Soil 67.6 416 1000

Sediment 0.692 1.87e+003 0

Persistence Time: 194 hr

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