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CAS Num: 000593-45-3
SMILES : C(CCCCCCCCCCCCCCCC)C
CHEM : Octadecane
MOL FOR: C18 H38
MOL WT : 254.50
------------------------------ 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) = 9.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 307.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00146 (Modified Grain method)
VP (Pa, 25 deg C) : 0.195 (Modified Grain method)
MP (exp database): 28.2 deg C
BP (exp database): 316.3 deg C
VP (exp database): 3.41E-04 mm Hg (4.55E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000367 mm Hg (25 deg C, exp database VP )
: 0.0489 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.358e-005
log Kow used: 9.18 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.006 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.2942e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.12E+001 atm-m3/mole (5.18E+006 Pa-m3/mole)
Group Method: 1.07E+002 atm-m3/mole (1.08E+007 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: 5.224E+000 atm-m3/mole (5.294E+005 Pa-m3/mole)
VP: 0.00146 mm Hg (source: MPBPVP)
WS: 9.36E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.18 (KowWin est)
Log Kaw used: 3.321 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.859
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8432
Biowin2 (Non-Linear Model) : 0.9562
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2334 (weeks )
Biowin4 (Primary Survey Model) : 4.0187 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7465
Biowin6 (MITI Non-Linear Model): 0.8899
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4573
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4689
BioHC Half-Life (days) : 29.4350
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0489 Pa (0.000367 mm Hg)
Log Koa (Koawin est ): 5.859
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.13E-005
Octanol/air (Koa) model: 1.77E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00221
Mackay model : 0.00488
Octanol/air (Koa) model: 1.42E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4149 E-12 cm3/molecule-sec
Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.726 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00355 (Junge-Pankow, Mackay avg)
1.42E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.765E+005 L/kg (MCI method)
Log Koc: 5.247 (MCI method)
Koc : 9.267E+007 L/kg (Kow method)
Log Koc: 7.967 (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 = 2.459 (BCF = 287.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5775 days (HL = 37.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.662 (BCF = 45.87)
Log BAF Arnot-Gobas method (upper trophic) = 4.639 (BAF = 4.359e+004)
log Kow used: 9.18 (estimated)
Volatilization from Water:
Henry LC: 51.2 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.628 hours
Half-Life from Model Lake : 151.5 hours (6.314 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.34 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 80.38 percent
Total to Air: 15.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.9 11.5 1000
Water 82.2 360 1000
Soil 5.34 720 1000
Sediment 5.58 3.24e+003 0
Persistence Time: 136 hr