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CAS Num: 000544-85-4
SMILES : C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C
CHEM : Dotriacontane
MOL FOR: C32 H66
MOL WT : 450.88
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 16.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 473.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.66E-005 (Modified Grain method)
MP (exp database): 69.7 deg C
BP (exp database): 467 deg C
Subcooled liquid VP: 5.27E-007 mm Hg (25 deg C, Mod-Grain method)
: 7.02E-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): 8.285e-012
log Kow used: 16.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5088e-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 : 2.70E+003 atm-m3/mole (2.74E+008 Pa-m3/mole)
Group Method: 1.34E+004 atm-m3/mole (1.36E+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: 1.432E+004 atm-m3/mole (1.451E+009 Pa-m3/mole)
VP: 2E-007 mm Hg (source: MPBPVP)
WS: 8.29E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.06 (KowWin est)
Log Kaw used: 5.043 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7498
Biowin2 (Non-Linear Model) : 0.5729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7995 (weeks )
Biowin4 (Primary Survey Model) : 3.7354 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8541
Biowin6 (MITI Non-Linear Model): 0.9193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8212
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.4657
BioHC Half-Life (days) : 292.2404
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.03E-005 Pa (5.27E-007 mm Hg)
Log Koa (Koawin est ): 11.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0427
Octanol/air (Koa) model: 0.0255
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.607
Mackay model : 0.774
Octanol/air (Koa) model: 0.671
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.1975 E-12 cm3/molecule-sec
Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.042 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.69 (Junge-Pankow, Mackay avg)
0.671 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.868E+008 L/kg (MCI method)
Log Koc: 8.896 (MCI method)
Koc : 8.671E+013 L/kg (Kow method)
Log Koc: 13.938 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.5257 days (HL = 3355 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = 0.087 (BAF = 1.22)
log Kow used: 16.06 (estimated)
Volatilization from Water:
Henry LC: 2.7E+003 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.167 hours
Half-Life from Model Lake : 201.7 hours (8.404 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 1.06 6.08 1000
Water 33.4 360 1000
Soil 65.6 720 1000
Sediment 0.00135 3.24e+003 0
Persistence Time: 343 hr