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CAS Number: 66486-85-9

SMILES : O=C(OCC(O)COCC(CCCC)CC)CCCCCCCCCCCCCCCCCCCCC

CHEM :

MOL FOR: C33 H66 O4

MOL WT : 526.89

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 12.24

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

Boiling Pt (deg C): 549.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 222.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.41E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 5.87E-012 (Modified Grain method)

Subcooled liquid VP: 5.7E-012 mm Hg (25 deg C, Mod-Grain method)

: 7.6E-010 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 5.507e-008

log Kow used: 12.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.2689e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.78E-007 atm-m3/mole (2.82E-002 Pa-m3/mole)

Group Method: 8.68E-008 atm-m3/mole (8.79E-003 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: 5.552E-007 atm-m3/mole (5.625E-002 Pa-m3/mole)

VP: 4.41E-014 mm Hg (source: MPBPVP)

WS: 5.51E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.24 (KowWin est)

Log Kaw used: -4.944 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.184

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6991

Biowin2 (Non-Linear Model) : 0.7275

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9230 (weeks )

Biowin4 (Primary Survey Model) : 3.9744 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8851

Biowin6 (MITI Non-Linear Model): 0.8922

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3793

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): 7.6E-010 Pa (5.7E-012 mm Hg)

Log Koa (Koawin est ): 17.184

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

Mackay model : 3.95E+003

Octanol/air (Koa) model: 3.75E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 69.1043 E-12 cm3/molecule-sec

Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.857 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.685E+006 L/kg (MCI method)

Log Koc: 6.566 (MCI method)

Koc : 1.342E+007 L/kg (Kow method)

Log Koc: 7.128 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.558 (BCF = 36.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1018 days (HL = 12.64 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9071)

Log BAF Arnot-Gobas method (upper trophic) = 0.609 (BAF = 4.062)

log Kow used: 12.24 (estimated)

Volatilization from Water:

Henry LC: 8.68E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.549E+004 hours (645.2 days)

Half-Life from Model Lake : 1.691E+005 hours (7047 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 0.292 3.72 1000

Water 22.9 360 1000

Soil 76.8 720 1000

Sediment 0.0287 3.24e+003 0

Persistence Time: 505 hr

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