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CAS Number: 14721-66-5

SMILES : CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O

CHEM :

MOL FOR: C20 H40 O2

MOL WT : 312.54

------------------------------ 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) = 8.63

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

Boiling Pt (deg C): 377.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 124.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0004 (Modified Grain method)

Subcooled liquid VP: 2.95E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00393 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.001092

log Kow used: 8.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0068277 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 8.98E-005 atm-m3/mole (9.10E+000 Pa-m3/mole)

Group Method: 3.08E-004 atm-m3/mole (3.12E+001 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: 1.130E-003 atm-m3/mole (1.145E+002 Pa-m3/mole)

VP: 3E-006 mm Hg (source: MPBPVP)

WS: 0.00109 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.63 (KowWin est)

Log Kaw used: -2.435 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.065

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6714

Biowin2 (Non-Linear Model) : 0.3130

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8731 (weeks )

Biowin4 (Primary Survey Model) : 3.7824 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2570

Biowin6 (MITI Non-Linear Model): 0.2027

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2215

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): 0.00393 Pa (2.95E-005 mm Hg)

Log Koa (Koawin est ): 11.065

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

Mackay model : 0.000763

Octanol/air (Koa) model: 0.0285

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0268

Mackay model : 0.0575

Octanol/air (Koa) model: 0.695

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.1267 E-12 cm3/molecule-sec

Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.913 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0422 (Junge-Pankow, Mackay avg)

0.695 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.229E+004 L/kg (MCI method)

Log Koc: 4.348 (MCI method)

Koc : 8.496E+004 L/kg (Kow method)

Log Koc: 4.929 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.3974 days (HL = 24.97 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.029 (BCF = 106.8)

Log BAF Arnot-Gobas method (upper trophic) = 4.765 (BAF = 5.827e+004)

log Kow used: 8.63 (estimated)

Volatilization from Water:

Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.165 hours

Half-Life from Model Lake : 204.6 hours (8.524 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.892 9.83 1000

Water 23.9 360 1000

Soil 74.5 720 1000

Sediment 0.711 3.24e+003 0

Persistence Time: 468 hr

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