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CAS Number: 2363-71-5

SMILES : O=C(O)CCCCCCCCCCCCCCCCCCCC

CHEM : HENEICOSANOIC ACID

MOL FOR: C21 H42 O2

MOL WT : 326.57

------------------------------ 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) = 9.42

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

Boiling Pt (deg C): 416.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 150.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.69E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.25E-005 (Modified Grain method)

Subcooled liquid VP: 3.23E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00043 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0001927

log Kow used: 9.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00026263 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 : 1.19E-004 atm-m3/mole (1.21E+001 Pa-m3/mole)

Group Method: 2.08E-004 atm-m3/mole (2.11E+001 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: 3.768E-004 atm-m3/mole (3.818E+001 Pa-m3/mole)

VP: 1.69E-007 mm Hg (source: MPBPVP)

WS: 0.000193 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.42 (KowWin est)

Log Kaw used: -2.313 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.733

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7732

Biowin2 (Non-Linear Model) : 0.7023

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1404 (weeks )

Biowin4 (Primary Survey Model) : 4.0312 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8611

Biowin6 (MITI Non-Linear Model): 0.9178

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1194

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): 0.000431 Pa (3.23E-006 mm Hg)

Log Koa (Koawin est ): 11.733

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

Mackay model : 0.00697

Octanol/air (Koa) model: 0.133

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.201

Mackay model : 0.358

Octanol/air (Koa) model: 0.914

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.7195 E-12 cm3/molecule-sec

Half-Life = 0.400 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.804 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.279 (Junge-Pankow, Mackay avg)

0.914 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.08E+004 L/kg (MCI method)

Log Koc: 4.850 (MCI method)

Koc : 2.324E+005 L/kg (Kow method)

Log Koc: 5.366 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6390 days (HL = 43.56 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.487 (BCF = 30.72)

Log BAF Arnot-Gobas method (upper trophic) = 4.532 (BAF = 3.406e+004)

log Kow used: 9.42 (estimated)

Volatilization from Water:

Henry LC: 0.000208 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.931 hours

Half-Life from Model Lake : 227.1 hours (9.464 days)

Removal In Wastewater Treatment:

Total removal: 94.03 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 0.763 9.61 1000

Water 23.4 360 1000

Soil 75.5 720 1000

Sediment 0.37 3.24e+003 0

Persistence Time: 491 hr

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