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CAS Number: 97338-11-9

SMILES : OCC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC

CHEM :

MOL FOR: C28 H58 O2

MOL WT : 426.77

------------------------------ 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) = 11.50

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

Boiling Pt (deg C): 503.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 199.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.71E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 8.95E-011 (Modified Grain method)

Subcooled liquid VP: 4.68E-011 mm Hg (25 deg C, Mod-Grain method)

: 6.24E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.178e-007

log Kow used: 11.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.8604e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.07E-004 atm-m3/mole (2.10E+001 Pa-m3/mole)

Group Method: 7.39E-007 atm-m3/mole (7.48E-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: 1.186E-006 atm-m3/mole (1.201E-001 Pa-m3/mole)

VP: 6.71E-013 mm Hg (source: MPBPVP)

WS: 3.18E-007 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.50 (KowWin est)

Log Kaw used: -2.072 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.572

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9703

Biowin2 (Non-Linear Model) : 0.7365

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8743 (weeks )

Biowin4 (Primary Survey Model) : 3.7600 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9993

Biowin6 (MITI Non-Linear Model): 0.9644

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2142

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): 6.24E-009 Pa (4.68E-011 mm Hg)

Log Koa (Koawin est ): 13.572

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

Mackay model : 481

Octanol/air (Koa) model: 9.16

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.8027 E-12 cm3/molecule-sec

Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.577 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.824E+005 L/kg (MCI method)

Log Koc: 5.683 (MCI method)

Koc : 2.905E+006 L/kg (Kow method)

Log Koc: 6.463 (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 = 1.325 (BCF = 21.12 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.4953 days (HL = 31.29 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.033 (BCF = 1.078)

Log BAF Arnot-Gobas method (upper trophic) = 2.173 (BAF = 149)

log Kow used: 11.50 (estimated)

Volatilization from Water:

Henry LC: 0.000207 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.951 hours

Half-Life from Model Lake : 260 hours (10.83 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 0.369 5.16 1000

Water 22.4 360 1000

Soil 77.2 720 1000

Sediment 0.0202 3.24e+003 0

Persistence Time: 518 hr

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