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CAS Number: 107647-13-2

SMILES : CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC

CHEM :

MOL FOR: C27 H54 O2

MOL WT : 410.73

------------------------------ 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) = 12.16

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

Boiling Pt (deg C): 441.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 153.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.8E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 5.07E-006 (Modified Grain method)

Subcooled liquid VP: 7.84E-007 mm Hg (25 deg C, Mod-Grain method)

: 0.000105 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.084e-007

log Kow used: 12.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.1073e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.57E-001 atm-m3/mole (1.60E+004 Pa-m3/mole)

Group Method: 4.45E-001 atm-m3/mole (4.51E+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: 1.895E-001 atm-m3/mole (1.920E+004 Pa-m3/mole)

VP: 3.8E-008 mm Hg (source: MPBPVP)

WS: 1.08E-007 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.16 (KowWin est)

Log Kaw used: 0.807 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.353

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9430

Biowin2 (Non-Linear Model) : 0.9929

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0284 (weeks )

Biowin4 (Primary Survey Model) : 4.0223 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0208

Biowin6 (MITI Non-Linear Model): 0.9696

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8371

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): 0.000105 Pa (7.84E-007 mm Hg)

Log Koa (Koawin est ): 11.353

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

Mackay model : 0.0287

Octanol/air (Koa) model: 0.0553

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.509

Mackay model : 0.697

Octanol/air (Koa) model: 0.816

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.0874 E-12 cm3/molecule-sec

Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.879 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.603 (Junge-Pankow, Mackay avg)

0.816 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.776E+006 L/kg (MCI method)

Log Koc: 6.762 (MCI method)

Koc : 3.851E+007 L/kg (Kow method)

Log Koc: 7.586 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec

Kb Half-Life at pH 8: 2.040 years

Kb Half-Life at pH 7: 20.398 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.596 (BCF = 39.43 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5252 days (HL = 33.51 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9359)

Log BAF Arnot-Gobas method (upper trophic) = 1.580 (BAF = 38.03)

log Kow used: 12.16 (estimated)

Volatilization from Water:

Henry LC: 0.445 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.071 hours

Half-Life from Model Lake : 192.5 hours (8.022 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 0.577 7.76 1000

Water 22.9 360 1000

Soil 76.5 720 1000

Sediment 0.054 3.24e+003 0

Persistence Time: 505 hr

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