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CAS Number: 2764-81-0

SMILES : CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O

CHEM :

MOL FOR: C29 H60 O1

MOL WT : 424.80

------------------------------ 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) = 13.05

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

Boiling Pt (deg C): 471.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 175.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.76E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 5.01E-009 (Modified Grain method)

Subcooled liquid VP: 1.37E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.82E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.026e-008

log Kow used: 13.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.248e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.19E-002 atm-m3/mole (1.21E+003 Pa-m3/mole)

Group Method: 9.09E-002 atm-m3/mole (9.21E+003 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: 4.182E-004 atm-m3/mole (4.237E+001 Pa-m3/mole)

VP: 3.76E-011 mm Hg (source: MPBPVP)

WS: 5.03E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 13.05 (KowWin est)

Log Kaw used: -0.313 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.363

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9209

Biowin2 (Non-Linear Model) : 0.8559

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0171 (weeks )

Biowin4 (Primary Survey Model) : 3.9024 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8445

Biowin6 (MITI Non-Linear Model): 0.9147

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6841

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): 1.83E-007 Pa (1.37E-009 mm Hg)

Log Koa (Koawin est ): 13.363

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

Mackay model : 16.4

Octanol/air (Koa) model: 5.66

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 0.998

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.9579 E-12 cm3/molecule-sec

Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.733 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.003E+007 L/kg (MCI method)

Log Koc: 7.001 (MCI method)

Koc : 5.395E+007 L/kg (Kow method)

Log Koc: 7.732 (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 = 1.162 (BCF = 14.52 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.3174 days (HL = 207.7 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9181)

Log BAF Arnot-Gobas method (upper trophic) = 1.931 (BAF = 85.25)

log Kow used: 13.05 (estimated)

Volatilization from Water:

Henry LC: 0.0119 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.205 hours

Half-Life from Model Lake : 196.9 hours (8.203 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 0.384 5.47 1000

Water 22.3 360 1000

Soil 77.3 720 1000

Sediment 0.0118 3.24e+003 0

Persistence Time: 520 hr

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