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CAS Number: 68444-33-7
SMILES : CC(CCCCCCCCCCCCCCCCCCCCCCCO)C
CHEM : Isohexacosanol
MOL FOR: C26 H54 O1
MOL WT : 382.72
------------------------------ 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) = 11.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 440.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.34E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 8.46E-008 (Modified Grain method)
Subcooled liquid VP: 1.17E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.56E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.661e-006
log Kow used: 11.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1439e-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 : 5.09E-003 atm-m3/mole (5.15E+002 Pa-m3/mole)
Group Method: 2.34E-002 atm-m3/mole (2.37E+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: 1.922E-004 atm-m3/mole (1.948E+001 Pa-m3/mole)
VP: 6.34E-010 mm Hg (source: MPBPVP)
WS: 1.66E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.57 (KowWin est)
Log Kaw used: -0.682 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.252
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7241
Biowin2 (Non-Linear Model) : 0.2128
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5134 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4250 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8214
Biowin6 (MITI Non-Linear Model): 0.9088
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2416
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): 1.56E-006 Pa (1.17E-008 mm Hg)
Log Koa (Koawin est ): 12.252
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92
Octanol/air (Koa) model: 0.439
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.986
Mackay model : 0.994
Octanol/air (Koa) model: 0.972
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.9687 E-12 cm3/molecule-sec
Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.380 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.99 (Junge-Pankow, Mackay avg)
0.972 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.583E+006 L/kg (MCI method)
Log Koc: 6.200 (MCI method)
Koc : 8.192E+006 L/kg (Kow method)
Log Koc: 6.913 (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 = 1.287 (BCF = 19.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8317 days (HL = 67.87 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.081 (BCF = 1.206)
Log BAF Arnot-Gobas method (upper trophic) = 2.740 (BAF = 549.2)
log Kow used: 11.57 (estimated)
Volatilization from Water:
Henry LC: 0.00509 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.221 hours
Half-Life from Model Lake : 188.3 hours (7.845 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 0.192 6.76 1000
Water 15.7 900 1000
Soil 84 1.8e+003 1000
Sediment 0.08 8.1e+003 0
Persistence Time: 1.22e+003 hr