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CAS Number: 155613-91-5

SMILES : CCCCCCCC(CCCCCCC)CCCCCCCCCCOC(=O)CCCCC(=O)O

CHEM :

MOL FOR: C31 H60 O4

MOL WT : 496.82

------------------------------ 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) = 12.81

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

Boiling Pt (deg C): 552.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 236.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.65E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 8.87E-010 (Modified Grain method)

Subcooled liquid VP: 1.29E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.72E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.126e-008

log Kow used: 12.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.9682e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters-acid

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

Bond Method : 2.74E-006 atm-m3/mole (2.78E-001 Pa-m3/mole)

Group Method: 1.47E-006 atm-m3/mole (1.49E-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: 2.045E-004 atm-m3/mole (2.072E+001 Pa-m3/mole)

VP: 6.65E-012 mm Hg (source: MPBPVP)

WS: 2.13E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.81 (KowWin est)

Log Kaw used: -3.951 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.761

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9748

Biowin2 (Non-Linear Model) : 0.9874

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2028 (weeks )

Biowin4 (Primary Survey Model) : 4.2836 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9940

Biowin6 (MITI Non-Linear Model): 0.9463

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9100

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): 1.72E-007 Pa (1.29E-009 mm Hg)

Log Koa (Koawin est ): 16.761

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

Mackay model : 17.4

Octanol/air (Koa) model: 1.42E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.4922 E-12 cm3/molecule-sec

Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.250 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.89E+006 L/kg (MCI method)

Log Koc: 6.590 (MCI method)

Koc : 1.499E+007 L/kg (Kow method)

Log Koc: 7.176 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.369E-002 L/mol-sec

Kb Half-Life at pH 8: 338.674 days

Kb Half-Life at pH 7: 9.272 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7429 days (HL = 55.33 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.908)

Log BAF Arnot-Gobas method (upper trophic) = 1.359 (BAF = 22.87)

log Kow used: 12.81 (estimated)

Volatilization from Water:

Henry LC: 1.47E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 890 hours (37.08 days)

Half-Life from Model Lake : 9896 hours (412.3 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.43 6.5 1000

Water 22 360 1000

Soil 77.6 720 1000

Sediment 0.00783 3.24e+003 0

Persistence Time: 529 hr

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