SMILES : C(CCCCCCCCCCCCCCC)C
CHEM : Heptadecane
CAS NUM: 000629-78-7
MOL FOR: C17 H36
MOL WT : 240.48
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 8.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 292.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00324 (Modified Grain method)
MP (exp database): 22 deg C
BP (exp database): 302 deg C
VP (exp database): 2.28E-04 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0002938
log Kow used: 8.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6988e-005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.85E+001 atm-m3/mole
Group Method: 7.56E+001 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.489E+000 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.69 (KowWin est)
Log Kaw used: 3.197 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.493
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8499
Biowin2 (Non-Linear Model) : 0.9638
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2644 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0389 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7388
Biowin6 (MITI Non-Linear Model): 0.8874
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4313
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4025
BioHC Half-Life (days) : 25.2617
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0304 Pa (0.000228 mm Hg)
Log Koa (Koawin est ): 5.493
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-005
Octanol/air (Koa) model: 7.64E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00355
Mackay model : 0.00783
Octanol/air (Koa) model: 6.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.0018 E-12 cm3/molecule-sec
Half-Life = 0.509 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.111 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.252E+005
Log Koc: 5.097
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.995 (BCF = 9.876)
log Kow used: 8.69 (estimated)
Volatilization from Water:
Henry LC: 38.5 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.531 hours
Half-Life from Model Lake : 147.3 hours (6.137 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.57 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 73.46 percent
Total to Air: 23.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.761 12.2 1000
Water 5.71 208 1000
Soil 29.3 416 1000
Sediment 64.2 1.87e+003 0
Persistence Time: 669 hr