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CAS Number: 630-06-8
SMILES : C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C
CHEM : Hexatriacontane
MOL FOR: C36 H74
MOL WT : 506.99
------------------------------ 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) = 18.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 520.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.05E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21E-006 (Modified Grain method)
MP (exp database): 76.5 deg C
BP (exp database): 298.4 @ 3 mm Hg deg C
Subcooled liquid VP: 2.79E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.72E-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): 7.641e-014
log Kow used: 18.02 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0017 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0699e-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 : 8.39E+003 atm-m3/mole (8.50E+008 Pa-m3/mole)
Group Method: 5.35E+004 atm-m3/mole (5.42E+009 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: 7.901E+004 atm-m3/mole (8.006E+009 Pa-m3/mole)
VP: 9.05E-009 mm Hg (source: MPBPVP)
WS: 7.64E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 18.02 (KowWin est)
Log Kaw used: 5.535 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.485
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7230
Biowin2 (Non-Linear Model) : 0.3768
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6755 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6544 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8848
Biowin6 (MITI Non-Linear Model): 0.9263
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9251
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.7313
BioHC Half-Life (days) : 538.6973
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.72E-006 Pa (2.79E-008 mm Hg)
Log Koa (Koawin est ): 12.485
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.806
Octanol/air (Koa) model: 0.75
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.967
Mackay model : 0.985
Octanol/air (Koa) model: 0.984
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.8497 E-12 cm3/molecule-sec
Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.682 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.976 (Junge-Pankow, Mackay avg)
0.984 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.679E+009 L/kg (MCI method)
Log Koc: 9.938 (MCI method)
Koc : 4.357E+015 L/kg (Kow method)
Log Koc: 15.639 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.0823 days (HL = 1.209e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
log Kow used: 18.02 (estimated)
Volatilization from Water:
Henry LC: 8.39E+003 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.298 hours
Half-Life from Model Lake : 213.9 hours (8.911 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 0.32 5.36 1000
Water 21.6 900 1000
Soil 78.1 1.8e+003 1000
Sediment 0.000214 8.1e+003 0
Persistence Time: 887 hr