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CAS Number: 50343-36-7

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

CHEM : 1-hexanoyloxypropan-2-yl hexanoate

MOL FOR: C15 H28 O4

MOL WT : 272.39

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.75

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

Boiling Pt (deg C): 299.57 (Adapted Stein & Brown method)

Melting Pt (deg C): -6.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.002 (Modified Grain method)

VP (Pa, 25 deg C) : 0.266 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.551

log Kow used: 4.75 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.2389 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.10E-006 atm-m3/mole (7.19E-001 Pa-m3/mole)

Group Method: 2.18E-006 atm-m3/mole (2.21E-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: 4.622E-004 atm-m3/mole (4.683E+001 Pa-m3/mole)

VP: 0.002 mm Hg (source: MPBPVP)

WS: 1.55 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.75 (KowWin est)

Log Kaw used: -3.537 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.287

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1831

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4743 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4508 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9846

Biowin6 (MITI Non-Linear Model): 0.9670

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3737

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): 0.267 Pa (0.002 mm Hg)

Log Koa (Koawin est ): 8.287

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

Mackay model : 1.13E-005

Octanol/air (Koa) model: 4.75E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000406

Mackay model : 0.000899

Octanol/air (Koa) model: 0.00379

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.8200 E-12 cm3/molecule-sec

Half-Life = 0.722 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.661 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000653 (Junge-Pankow, Mackay avg)

0.00379 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 559.1 L/kg (MCI method)

Log Koc: 2.748 (MCI method)

Koc : 2638 L/kg (Kow method)

Log Koc: 3.421 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.126E-002 L/mol-sec

Kb Half-Life at pH 8: 98.725 days

Kb Half-Life at pH 7: 2.703 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.428 (BCF = 26.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4664 days (HL = 0.03417 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.184 (BCF = 15.28)

Log BAF Arnot-Gobas method (upper trophic) = 1.184 (BAF = 15.28)

log Kow used: 4.75 (estimated)

Volatilization from Water:

Henry LC: 2.18E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 444.9 hours (18.54 days)

Half-Life from Model Lake : 4992 hours (208 days)

Removal In Wastewater Treatment:

Total removal: 68.25 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 67.61 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.25 17.3 1000

Water 27.2 208 1000

Soil 70.1 416 1000

Sediment 0.428 1.87e+003 0

Persistence Time: 288 hr

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