This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
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