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CAS Number: 5802-82-4
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
CHEM : METHYL HEXACOSANOATE
MOL FOR: C27 H54 O2
MOL WT : 410.73
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 12.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.4E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.53E-005 (Modified Grain method)
MP (exp database): 63.8 deg C
Subcooled liquid VP: 7.84E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000105 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.084e-007
log Kow used: 12.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1073e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-001 atm-m3/mole (1.60E+004 Pa-m3/mole)
Group Method: 4.66E-001 atm-m3/mole (4.72E+004 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: 1.695E+000 atm-m3/mole (1.718E+005 Pa-m3/mole)
VP: 3.4E-007 mm Hg (source: MPBPVP)
WS: 1.08E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.16 (KowWin est)
Log Kaw used: 0.807 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.353
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8346
Biowin2 (Non-Linear Model) : 0.9569
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7301 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7532 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0208
Biowin6 (MITI Non-Linear Model): 0.9696
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1548
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000105 Pa (7.84E-007 mm Hg)
Log Koa (Koawin est ): 11.353
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0287
Octanol/air (Koa) model: 0.0553
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.509
Mackay model : 0.697
Octanol/air (Koa) model: 0.816
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.9769 E-12 cm3/molecule-sec
Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.892 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.603 (Junge-Pankow, Mackay avg)
0.816 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.776E+006 L/kg (MCI method)
Log Koc: 6.762 (MCI method)
Koc : 3.851E+007 L/kg (Kow method)
Log Koc: 7.586 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec
Kb Half-Life at pH 8: 266.000 days
Kb Half-Life at pH 7: 7.283 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.596 (BCF = 39.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4911 days (HL = 30.98 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9328)
Log BAF Arnot-Gobas method (upper trophic) = 1.510 (BAF = 32.33)
log Kow used: 12.16 (estimated)
Volatilization from Water:
Henry LC: 0.466 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.071 hours
Half-Life from Model Lake : 192.5 hours (8.022 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.318 7.78 1000
Water 17.9 900 1000
Soil 81.7 1.8e+003 1000
Sediment 0.0853 8.1e+003 0
Persistence Time: 1.06e+003 hr