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CAS Number: 26627-85-0
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCC=O
CHEM : hexacosanal
MOL FOR: C26 H52 O1
MOL WT : 380.70
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 11.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.56E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-005 (Modified Grain method)
Subcooled liquid VP: 1.26E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000168 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.799e-007
log Kow used: 11.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3255e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.09E-002 atm-m3/mole (6.17E+003 Pa-m3/mole)
Group Method: 2.39E-001 atm-m3/mole (2.42E+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: 7.891E-002 atm-m3/mole (7.996E+003 Pa-m3/mole)
VP: 7.56E-008 mm Hg (source: MPBPVP)
WS: 4.8E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.62 (KowWin est)
Log Kaw used: 0.396 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.224
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9594
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6785 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7642 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1773
Biowin6 (MITI Non-Linear Model): 0.9901
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1851
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): 0.000168 Pa (1.26E-006 mm Hg)
Log Koa (Koawin est ): 11.224
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0179
Octanol/air (Koa) model: 0.0411
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.392
Mackay model : 0.588
Octanol/air (Koa) model: 0.767
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.0921 E-12 cm3/molecule-sec
Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.248 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.49 (Junge-Pankow, Mackay avg)
0.767 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.727E+005 L/kg (MCI method)
Log Koc: 5.988 (MCI method)
Koc : 1.328E+007 L/kg (Kow method)
Log Koc: 7.123 (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 v3.00):
Log BCF from regression-based method = 1.263 (BCF = 18.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1644 days (HL = 146 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.150 (BCF = 1.412)
Log BAF Arnot-Gobas method (upper trophic) = 3.176 (BAF = 1500)
log Kow used: 11.62 (estimated)
Volatilization from Water:
Henry LC: 0.239 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.996 hours
Half-Life from Model Lake : 185.4 hours (7.724 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 0.202 4.5 1000
Water 18.4 900 1000
Soil 81.3 1.8e+003 1000
Sediment 0.0513 8.1e+003 0
Persistence Time: 1.03e+003 hr