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CAS Number: 166412-78-8

SMILES : CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C

CHEM :

MOL FOR: C26 H48 O4

MOL WT : 424.67

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 9.82

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

Boiling Pt (deg C): 427.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.62E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000128 (Modified Grain method)

Subcooled liquid VP: 1.77E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000237 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.827e-006

log Kow used: 9.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.2782e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 7.06E-005 atm-m3/mole (7.16E+000 Pa-m3/mole)

Group Method: 2.34E-005 atm-m3/mole (2.37E+000 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: 6.090E-002 atm-m3/mole (6.170E+003 Pa-m3/mole)

VP: 9.62E-007 mm Hg (source: MPBPVP)

WS: 8.83E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.82 (KowWin est)

Log Kaw used: -2.540 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.360

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8937

Biowin2 (Non-Linear Model) : 0.9942

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5411 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6930 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7333

Biowin6 (MITI Non-Linear Model): 0.7063

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4405

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.000236 Pa (1.77E-006 mm Hg)

Log Koa (Koawin est ): 12.360

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

Mackay model : 0.0127

Octanol/air (Koa) model: 0.562

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.315

Mackay model : 0.504

Octanol/air (Koa) model: 0.978

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.7201 E-12 cm3/molecule-sec

Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.178 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.409 (Junge-Pankow, Mackay avg)

0.978 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.309E+005 L/kg (MCI method)

Log Koc: 5.520 (MCI method)

Koc : 1.681E+006 L/kg (Kow method)

Log Koc: 6.226 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.942E-002 L/mol-sec

Kb Half-Life at pH 8: 1.131 years

Kb Half-Life at pH 7: 11.307 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.146 (BCF = 139.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1695 days (HL = 1.477 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.126 (BCF = 1.336)

Log BAF Arnot-Gobas method (upper trophic) = 0.526 (BAF = 3.356)

log Kow used: 9.82 (estimated)

Volatilization from Water:

Henry LC: 2.34E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 53.66 hours (2.236 days)

Half-Life from Model Lake : 758.2 hours (31.59 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 0.282 8.36 1000

Water 16.6 900 1000

Soil 82.1 1.8e+003 1000

Sediment 0.988 8.1e+003 0

Persistence Time: 1.14e+003 hr

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