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CAS Number: 69247-83-2

SMILES : CCC(CCCC)C(=O)OCCCCCCCCCCCCCCCC(C)C

CHEM :

MOL FOR: C26 H52 O2

MOL WT : 396.70

------------------------------ 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) = 11.52

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

Boiling Pt (deg C): 416.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 125.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.32E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 4.42E-005 (Modified Grain method)

Subcooled liquid VP: 3.34E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000446 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.647e-007

log Kow used: 11.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.5499e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.19E-001 atm-m3/mole (1.20E+004 Pa-m3/mole)

Group Method: 5.87E-001 atm-m3/mole (5.95E+004 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: 3.729E-001 atm-m3/mole (3.779E+004 Pa-m3/mole)

VP: 3.32E-007 mm Hg (source: MPBPVP)

WS: 4.65E-007 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.52 (KowWin est)

Log Kaw used: 0.687 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.833

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8413

Biowin2 (Non-Linear Model) : 0.9644

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7611 (weeks )

Biowin4 (Primary Survey Model) : 3.7734 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7149

Biowin6 (MITI Non-Linear Model): 0.8261

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5340

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): 0.000445 Pa (3.34E-006 mm Hg)

Log Koa (Koawin est ): 10.833

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

Mackay model : 0.00674

Octanol/air (Koa) model: 0.0167

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.196

Mackay model : 0.35

Octanol/air (Koa) model: 0.572

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.7097 E-12 cm3/molecule-sec

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

Half-Life = 4.180 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.273 (Junge-Pankow, Mackay avg)

0.572 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.507E+006 L/kg (MCI method)

Log Koc: 6.399 (MCI method)

Koc : 1.704E+007 L/kg (Kow method)

Log Koc: 7.232 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.196E-004 L/mol-sec

Kb Half-Life at pH 8: 35.448 years

Kb Half-Life at pH 7: 354.480 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.312 (BCF = 20.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.3178 days (HL = 20.79 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.005 (BCF = 1.012)

Log BAF Arnot-Gobas method (upper trophic) = 1.753 (BAF = 56.63)

log Kow used: 11.52 (estimated)

Volatilization from Water:

Henry LC: 0.587 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.034 hours

Half-Life from Model Lake : 189.2 hours (7.883 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 0.741 8.36 1000

Water 24.3 360 1000

Soil 74.8 720 1000

Sediment 0.109 3.24e+003 0

Persistence Time: 472 hr

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