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CAS Number: 51227-32-8
SMILES : C(CCCCCCCCCCCCCCCCCCCC)O
CHEM : HENEICOSANOL
MOL FOR: C21 H44 O1
MOL WT : 312.58
------------------------------ 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) = 9.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 389.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.99E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.66E-006 (Modified Grain method)
Subcooled liquid VP: 3.76E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.02E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004757
log Kow used: 9.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00019221 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-003 atm-m3/mole (1.25E+002 Pa-m3/mole)
Group Method: 3.46E-003 atm-m3/mole (3.50E+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: 4.314E-005 atm-m3/mole (4.372E+000 Pa-m3/mole)
VP: 4.99E-008 mm Hg (source: MPBPVP)
WS: 0.000476 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.19 (KowWin est)
Log Kaw used: -1.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.489
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8659
Biowin2 (Non-Linear Model) : 0.8222
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9667 (weeks )
Biowin4 (Primary Survey Model) : 3.7953 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9321
Biowin6 (MITI Non-Linear Model): 0.9575
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0913
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): 5.01E-005 Pa (3.76E-007 mm Hg)
Log Koa (Koawin est ): 10.489
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0598
Octanol/air (Koa) model: 0.00757
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.684
Mackay model : 0.827
Octanol/air (Koa) model: 0.377
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.9118 E-12 cm3/molecule-sec
Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.152 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.755 (Junge-Pankow, Mackay avg)
0.377 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.364E+004 L/kg (MCI method)
Log Koc: 4.971 (MCI method)
Koc : 3.953E+005 L/kg (Kow method)
Log Koc: 5.597 (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 = 2.455 (BCF = 284.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1872 days (HL = 15.39 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.298 (BCF = 19.86)
Log BAF Arnot-Gobas method (upper trophic) = 3.749 (BAF = 5613)
log Kow used: 9.19 (estimated)
Volatilization from Water:
Henry LC: 0.00123 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.646 hours
Half-Life from Model Lake : 177.1 hours (7.38 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.56 8.3 1000
Water 21.9 360 1000
Soil 76.8 720 1000
Sediment 0.771 3.24e+003 0
Persistence Time: 525 hr