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CAS Number: 26627-85-0

SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCC=O

CHEM : hexacosanal

MOL FOR: C26 H52 O1

MOL WT : 380.70

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 11.62

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

Boiling Pt (deg C): 433.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 145.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.56E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.01E-005 (Modified Grain method)

Subcooled liquid VP: 1.26E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000168 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 4.799e-007

log Kow used: 11.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.3255e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 6.09E-002 atm-m3/mole (6.17E+003 Pa-m3/mole)

Group Method: 2.39E-001 atm-m3/mole (2.42E+004 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: 7.891E-002 atm-m3/mole (7.996E+003 Pa-m3/mole)

VP: 7.56E-008 mm Hg (source: MPBPVP)

WS: 4.8E-007 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.62 (KowWin est)

Log Kaw used: 0.396 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.224

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9594

Biowin2 (Non-Linear Model) : 0.9987

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6785 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7642 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1773

Biowin6 (MITI Non-Linear Model): 0.9901

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1851

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): 0.000168 Pa (1.26E-006 mm Hg)

Log Koa (Koawin est ): 11.224

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

Mackay model : 0.0179

Octanol/air (Koa) model: 0.0411

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.392

Mackay model : 0.588

Octanol/air (Koa) model: 0.767

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.0921 E-12 cm3/molecule-sec

Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.248 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.49 (Junge-Pankow, Mackay avg)

0.767 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.727E+005 L/kg (MCI method)

Log Koc: 5.988 (MCI method)

Koc : 1.328E+007 L/kg (Kow method)

Log Koc: 7.123 (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 v3.00):

Log BCF from regression-based method = 1.263 (BCF = 18.34 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.1644 days (HL = 146 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.150 (BCF = 1.412)

Log BAF Arnot-Gobas method (upper trophic) = 3.176 (BAF = 1500)

log Kow used: 11.62 (estimated)

Volatilization from Water:

Henry LC: 0.239 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.996 hours

Half-Life from Model Lake : 185.4 hours (7.724 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 0.202 4.5 1000

Water 18.4 900 1000

Soil 81.3 1.8e+003 1000

Sediment 0.0513 8.1e+003 0

Persistence Time: 1.03e+003 hr

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