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CAS Num: 000593-49-7
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCC
CHEM : Heptacosane
MOL FOR: C27 H56
MOL WT : 380.75
------------------------------ 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) = 13.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 415.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.84E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000131 (Modified Grain method)
MP (exp database): 59.5 deg C
BP (exp database): 442 deg C
VP (exp database): 2.81E-07 mm Hg (3.75E-005 Pa) at 25 deg C
Subcooled liquid VP: 6.16E-007 mm Hg (25 deg C, exp database VP )
: 8.22E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.834e-009
log Kow used: 13.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8075e-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 : 6.55E+002 atm-m3/mole (6.64E+007 Pa-m3/mole)
Group Method: 2.39E+003 atm-m3/mole (2.42E+008 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: 1.739E+002 atm-m3/mole (1.763E+007 Pa-m3/mole)
VP: 9.84E-007 mm Hg (source: MPBPVP)
WS: 2.83E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.60 (KowWin est)
Log Kaw used: 4.428 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.172
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7831
Biowin2 (Non-Linear Model) : 0.7841
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9544 (weeks )
Biowin4 (Primary Survey Model) : 3.8366 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8156
Biowin6 (MITI Non-Linear Model): 0.9097
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6912
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.9560
BioHC Half-Life (days) : 90.3707
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.21E-005 Pa (6.16E-007 mm Hg)
Log Koa (Koawin est ): 9.172
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0365
Octanol/air (Koa) model: 0.000365
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.569
Mackay model : 0.745
Octanol/air (Koa) model: 0.0284
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.1323 E-12 cm3/molecule-sec
Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.653 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.657 (Junge-Pankow, Mackay avg)
0.0284 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.914E+007 L/kg (MCI method)
Log Koc: 7.593 (MCI method)
Koc : 6.354E+011 L/kg (Kow method)
Log Koc: 11.803 (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 = 0.889 (BCF = 7.753 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.8299 days (HL = 675.9 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9061)
Log BAF Arnot-Gobas method (upper trophic) = 1.770 (BAF = 58.83)
log Kow used: 13.60 (estimated)
Volatilization from Water:
Henry LC: 655 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.991 hours
Half-Life from Model Lake : 185.3 hours (7.722 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.6 7.31 1000
Water 54.1 360 1000
Soil 43.2 720 1000
Sediment 0.0314 3.24e+003 0
Persistence Time: 211 hr