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CAS Number: 506-30-9
SMILES : O=C(O)CCCCCCCCCCCCCCCCCCC
CHEM : Eicosanoic acid
MOL FOR: C20 H40 O2
MOL WT : 312.54
------------------------------ 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) = 8.93
Log Kow (Exper. database match) = 9.29
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000145 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0193 (Modified Grain method)
MP (exp database): 75.4 deg C
BP (exp database): 328 deg C
VP (exp database): 1.81E-09 mm Hg (2.41E-007 Pa) at 25 deg C
Subcooled liquid VP: 5.7E-009 mm Hg (25 deg C, exp database VP )
: 7.6E-007 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002999
log Kow used: 9.29 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00086554 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 : 8.98E-005 atm-m3/mole (9.10E+000 Pa-m3/mole)
Group Method: 1.47E-004 atm-m3/mole (1.49E+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: 1.988E-001 atm-m3/mole (2.015E+004 Pa-m3/mole)
VP: 0.000145 mm Hg (source: MPBPVP)
WS: 0.0003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.29 (exp database)
Log Kaw used: -2.435 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.725
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7799
Biowin2 (Non-Linear Model) : 0.7422
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1714 (weeks )
Biowin4 (Primary Survey Model) : 4.0515 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8534
Biowin6 (MITI Non-Linear Model): 0.9159
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0934
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): 7.6E-007 Pa (5.7E-009 mm Hg)
Log Koa (Koawin est ): 11.725
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.95
Octanol/air (Koa) model: 0.13
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 0.912
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.3065 E-12 cm3/molecule-sec
Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.072 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.912 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.885E+004 L/kg (MCI method)
Log Koc: 4.589 (MCI method)
Koc : 1.969E+005 L/kg (Kow method)
Log Koc: 5.294 (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) = 1.6116 days (HL = 40.89 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.587 (BCF = 38.59)
Log BAF Arnot-Gobas method (upper trophic) = 4.603 (BAF = 4.005e+004)
log Kow used: 9.29 (expkow database)
Volatilization from Water:
Henry LC: 0.000147 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.845 hours
Half-Life from Model Lake : 244.7 hours (10.2 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 0.913 10.1 1000
Water 24.5 360 1000
Soil 74.3 720 1000
Sediment 0.287 3.24e+003 0
Persistence Time: 466 hr