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CAS Number: 506-48-9

SMILES : O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

CHEM : NSC-407311

MOL FOR: C28 H56 O2

MOL WT : 424.76

------------------------------ 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) = 12.86

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

Boiling Pt (deg C): 498.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 200.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.11E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 9.47E-007 (Modified Grain method)

MP (exp database): 90.9 deg C

Subcooled liquid VP: 3.07E-008 mm Hg (25 deg C, Mod-Grain method)

: 4.09E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.603e-008

log Kow used: 12.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.2476e-007 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 : 8.67E-004 atm-m3/mole (8.78E+001 Pa-m3/mole)

Group Method: 2.34E-003 atm-m3/mole (2.37E+002 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: 7.092E-002 atm-m3/mole (7.186E+003 Pa-m3/mole)

VP: 7.11E-009 mm Hg (source: MPBPVP)

WS: 5.6E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.86 (KowWin est)

Log Kaw used: -1.450 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.310

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7264

Biowin2 (Non-Linear Model) : 0.3691

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9235 (weeks )

Biowin4 (Primary Survey Model) : 3.8896 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9149

Biowin6 (MITI Non-Linear Model): 0.9298

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3013

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): 4.09E-006 Pa (3.07E-008 mm Hg)

Log Koa (Koawin est ): 14.310

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

Mackay model : 0.733

Octanol/air (Koa) model: 50.1

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.964

Mackay model : 0.983

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.6109 E-12 cm3/molecule-sec

Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.506 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.973 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.727E+006 L/kg (MCI method)

Log Koc: 6.675 (MCI method)

Koc : 1.858E+007 L/kg (Kow method)

Log Koc: 7.269 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.6131 days (HL = 410.3 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.022 (BCF = 0.9511)

Log BAF Arnot-Gobas method (upper trophic) = 2.377 (BAF = 238.1)

log Kow used: 12.86 (estimated)

Volatilization from Water:

Henry LC: 0.00234 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.619 hours

Half-Life from Model Lake : 201.4 hours (8.391 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 0.498 7.01 1000

Water 22.5 360 1000

Soil 77 720 1000

Sediment 0.00867 3.24e+003 0

Persistence Time: 515 hr

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