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CAS Number: 557-61-9
SMILES : OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CHEM : 1-Octacosanol
MOL FOR: C28 H58 O1
MOL WT : 410.77
------------------------------ 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) = 12.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 470.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.02E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.35E-008 (Modified Grain method)
MP (exp database): 83.3 deg C
Subcooled liquid VP: 1.45E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.93E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.398e-007
log Kow used: 12.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1077e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.97E-003 atm-m3/mole (9.08E+002 Pa-m3/mole)
Group Method: 3.88E-002 atm-m3/mole (3.93E+003 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: 1.554E-003 atm-m3/mole (1.575E+002 Pa-m3/mole)
VP: 4.02E-010 mm Hg (source: MPBPVP)
WS: 1.4E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.63 (KowWin est)
Log Kaw used: -0.436 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.066
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8191
Biowin2 (Non-Linear Model) : 0.5342
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7497 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6536 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9859
Biowin6 (MITI Non-Linear Model): 0.9640
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2733
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): 1.93E-007 Pa (1.45E-009 mm Hg)
Log Koa (Koawin est ): 13.066
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 15.5
Octanol/air (Koa) model: 2.86
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.8032 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.146 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.252E+006 L/kg (MCI method)
Log Koc: 6.796 (MCI method)
Koc : 3.16E+007 L/kg (Kow method)
Log Koc: 7.500 (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 = 1.367 (BCF = 23.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1612 days (HL = 145 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.9438)
Log BAF Arnot-Gobas method (upper trophic) = 2.168 (BAF = 147.2)
log Kow used: 12.63 (estimated)
Volatilization from Water:
Henry LC: 0.00897 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.2 hours
Half-Life from Model Lake : 193.9 hours (8.081 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 0.184 6.29 1000
Water 15.8 900 1000
Soil 84 1.8e+003 1000
Sediment 0.0277 8.1e+003 0
Persistence Time: 1.21e+003 hr