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CAS Num: 000057-11-4

SMILES : O=C(O)CCCCCCCCCCCCCCCCC

CHEM : Octadecanoic acid

MOL FOR: C18 H36 O2

MOL WT : 284.49

------------------------------ 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) = 7.94

Log Kow (Exper. database match) = 8.23

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 382.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 132.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.31E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00111 (Modified Grain method)

MP (exp database): 68.8 deg C

BP (exp database): 383 deg C

VP (exp database): 7.22E-07 mm Hg (9.63E-005 Pa) at 25 deg C

Subcooled liquid VP: 1.96E-006 mm Hg (25 deg C, exp database VP )

: 0.000261 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 0.003512

log Kow used: 8.23 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 0.597 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0093429 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 : 5.10E-005 atm-m3/mole (5.16E+000 Pa-m3/mole)

Group Method: 7.39E-005 atm-m3/mole (7.48E+000 Pa-m3/mole)

Exper Database: 4.76E-07 atm-m3/mole (4.82E-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: 8.857E-004 atm-m3/mole (8.975E+001 Pa-m3/mole)

VP: 8.31E-006 mm Hg (source: MPBPVP)

WS: 0.00351 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.23 (exp database)

Log Kaw used: -4.711 (exp database)

Log Koa (KOAWIN v1.10 estimate): 12.941

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7932

Biowin2 (Non-Linear Model) : 0.8109

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2334 (weeks )

Biowin4 (Primary Survey Model) : 4.0919 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8380

Biowin6 (MITI Non-Linear Model): 0.9120

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0414

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): 0.000261 Pa (1.96E-006 mm Hg)

Log Koa (Koawin est ): 12.941

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

Mackay model : 0.0115

Octanol/air (Koa) model: 2.14

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.293

Mackay model : 0.479

Octanol/air (Koa) model: 0.994

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.4804 E-12 cm3/molecule-sec

Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.710 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.386 (Junge-Pankow, Mackay avg)

0.994 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.17E+004 L/kg (MCI method)

Log Koc: 4.068 (MCI method)

Koc : 5.105E+004 L/kg (Kow method)

Log Koc: 4.708 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.3094 days (HL = 20.39 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.331 (BCF = 214.3)

Log BAF Arnot-Gobas method (upper trophic) = 4.897 (BAF = 7.893e+004)

log Kow used: 8.23 (expkow database)

Volatilization from Water:

Henry LC: 4.76E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2076 hours (86.51 days)

Half-Life from Model Lake : 2.279E+004 hours (949.7 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.878 11.4 1000

Water 23.4 360 1000

Soil 74.9 720 1000

Sediment 0.867 3.24e+003 0

Persistence Time: 493 hr

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