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CAS Number: 39252-05-6

SMILES : CCCCCCCCCC(=O)OCc1ccco1

CHEM :

MOL FOR: C15 H24 O3

MOL WT : 252.36

------------------------------ 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) = 5.38

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

Boiling Pt (deg C): 318.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 77.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000234 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0312 (Modified Grain method)

Subcooled liquid VP: 0.000745 mm Hg (25 deg C, Mod-Grain method)

: 0.0993 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.5846

log Kow used: 5.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.7794 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.36E-004 atm-m3/mole (1.38E+001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.329E-004 atm-m3/mole (1.347E+001 Pa-m3/mole)

VP: 0.000234 mm Hg (source: MPBPVP)

WS: 0.585 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.38 (KowWin est)

Log Kaw used: -2.255 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.635

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9100

Biowin2 (Non-Linear Model) : 0.9953

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0800 (weeks )

Biowin4 (Primary Survey Model) : 3.9817 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6698

Biowin6 (MITI Non-Linear Model): 0.7986

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5249

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): 0.0993 Pa (0.000745 mm Hg)

Log Koa (Koawin est ): 7.635

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

Mackay model : 3.02E-005

Octanol/air (Koa) model: 1.06E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00109

Mackay model : 0.00241

Octanol/air (Koa) model: 0.000847

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 112.2813 E-12 cm3/molecule-sec

Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.143 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00175 (Junge-Pankow, Mackay avg)

0.000847 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8011 L/kg (MCI method)

Log Koc: 3.904 (MCI method)

Koc : 6845 L/kg (Kow method)

Log Koc: 3.835 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.383E-001 L/mol-sec

Kb Half-Life at pH 8: 14.903 days

Kb Half-Life at pH 7: 149.033 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.842 (BCF = 69.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7131 days (HL = 0.1936 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.899 (BCF = 79.21)

Log BAF Arnot-Gobas method (upper trophic) = 1.899 (BAF = 79.25)

log Kow used: 5.38 (estimated)

Volatilization from Water:

Henry LC: 0.000136 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.46 hours

Half-Life from Model Lake : 225.5 hours (9.396 days)

Removal In Wastewater Treatment:

Total removal: 86.72 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 85.45 percent

Total to Air: 0.54 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.288 2.29 1000

Water 19.1 360 1000

Soil 76 720 1000

Sediment 4.56 3.24e+003 0

Persistence Time: 453 hr

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