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CAS Num: 000533-87-9

SMILES : O=C(O)CCCCCCCC(O)C(O)CCCCCCO

CHEM : Aleuritic acid

MOL FOR: C16 H32 O5

MOL WT : 304.43

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.83

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

Boiling Pt (deg C): 467.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 189.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.05E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 5.41E-009 (Modified Grain method)

MP (exp database): 100.5 deg C

Subcooled liquid VP: 2.2E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.94E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 110.6

log Kow used: 2.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4774.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.41E-012 atm-m3/mole (1.43E-007 Pa-m3/mole)

Group Method: 1.54E-019 atm-m3/mole (1.56E-014 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: 1.467E-013 atm-m3/mole (1.486E-008 Pa-m3/mole)

VP: 4.05E-011 mm Hg (source: MPBPVP)

WS: 111 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.83 (KowWin est)

Log Kaw used: -10.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.069

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1515

Biowin2 (Non-Linear Model) : 0.9360

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3709 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1824 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0121

Biowin6 (MITI Non-Linear Model): 0.9633

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4273

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): 2.93E-008 Pa (2.2E-010 mm Hg)

Log Koa (Koawin est ): 13.069

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

Mackay model : 102

Octanol/air (Koa) model: 2.88

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.996

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 41.9112 E-12 cm3/molecule-sec

Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.062 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.996 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 38.99 L/kg (MCI method)

Log Koc: 1.591 (MCI method)

Koc : 7.91 L/kg (Kow method)

Log Koc: 0.898 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3212 days (HL = 0.04773 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.180 (BCF = 15.14)

Log BAF Arnot-Gobas method (upper trophic) = 1.180 (BAF = 15.14)

log Kow used: 2.83 (estimated)

Volatilization from Water:

Henry LC: 1.41E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.245E+008 hours (3.019E+007 days)

Half-Life from Model Lake : 7.904E+009 hours (3.293E+008 days)

Removal In Wastewater Treatment:

Total removal: 4.48 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.37 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 0.0223 6.12 1000

Water 23 208 1000

Soil 76.9 416 1000

Sediment 0.0721 1.87e+003 0

Persistence Time: 434 hr

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