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CAS Number: 22725-64-0
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
CHEM : octacosanal
MOL FOR: C28 H56 O1
MOL WT : 408.76
------------------------------ 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) = 12.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 456.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.68E-006 (Modified Grain method)
Subcooled liquid VP: 3.36E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.47E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.667e-008
log Kow used: 12.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0876e-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 : 1.07E-001 atm-m3/mole (1.09E+004 Pa-m3/mole)
Group Method: 4.77E-001 atm-m3/mole (4.83E+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: 1.452E-001 atm-m3/mole (1.471E+004 Pa-m3/mole)
VP: 1.26E-008 mm Hg (source: MPBPVP)
WS: 4.67E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.60 (KowWin est)
Log Kaw used: 0.641 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.959
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9460
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6165 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7237 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1927
Biowin6 (MITI Non-Linear Model): 0.9906
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2371
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): 4.48E-005 Pa (3.36E-007 mm Hg)
Log Koa (Koawin est ): 11.959
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.067
Octanol/air (Koa) model: 0.223
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.707
Mackay model : 0.843
Octanol/air (Koa) model: 0.947
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.9182 E-12 cm3/molecule-sec
Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.142 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.775 (Junge-Pankow, Mackay avg)
0.947 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.23E+006 L/kg (MCI method)
Log Koc: 6.509 (MCI method)
Koc : 4.627E+007 L/kg (Kow method)
Log Koc: 7.665 (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 = 1.379 (BCF = 23.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4427 days (HL = 277.1 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.010 (BCF = 0.9766)
Log BAF Arnot-Gobas method (upper trophic) = 2.491 (BAF = 310.1)
log Kow used: 12.60 (estimated)
Volatilization from Water:
Henry LC: 0.477 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.066 hours
Half-Life from Model Lake : 192.1 hours (8.003 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 0.167 4.28 1000
Water 17.4 900 1000
Soil 82.4 1.8e+003 1000
Sediment 0.0169 8.1e+003 0
Persistence Time: 1.1e+003 hr