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CAS Num: 000629-59-4
SMILES : C(CCCCCCCCCCCC)C
CHEM : Tetradecane
MOL FOR: C14 H30
MOL WT : 198.40
------------------------------ 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) = 7.22
Log Kow (Exper. database match) = 7.20
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 243.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0369 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.92 (Mean VP of Antoine & Grain methods)
MP (exp database): 5.8 deg C
BP (exp database): 253.5 deg C
VP (exp database): 1.16E-02 mm Hg (1.55E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.009192
log Kow used: 7.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0022 mg/L (25 deg C)
Exper. Ref: SUTTON,C & CALDER,JA (1974)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00090926 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E+001 atm-m3/mole (1.67E+006 Pa-m3/mole)
Group Method: 2.68E+001 atm-m3/mole (2.72E+006 Pa-m3/mole)
Exper Database: 9.20E+00 atm-m3/mole (9.32E+005 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: 1.048E+000 atm-m3/mole (1.062E+005 Pa-m3/mole)
VP: 0.0369 mm Hg (source: MPBPVP)
WS: 0.00919 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.20 (exp database)
Log Kaw used: 2.575 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8700
Biowin2 (Non-Linear Model) : 0.9797
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3574 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0996 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7157
Biowin6 (MITI Non-Linear Model): 0.8799
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3534
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2033
BioHC Half-Life (days) : 15.9683
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.55 Pa (0.0116 mm Hg)
Log Koa (Koawin est ): 4.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-006
Octanol/air (Koa) model: 1.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-005
Mackay model : 0.000155
Octanol/air (Koa) model: 8.28E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.7627 E-12 cm3/molecule-sec
Half-Life = 0.638 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.657 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000113 (Junge-Pankow, Mackay avg)
8.28E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.6E+004 L/kg (MCI method)
Log Koc: 4.204 (MCI method)
Koc : 1.772E+006 L/kg (Kow method)
Log Koc: 6.248 (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 = 3.430 (BCF = 2688 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0157 days (HL = 10.37 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.358 (BCF = 2278)
Log BAF Arnot-Gobas method (upper trophic) = 5.709 (BAF = 5.115e+005)
log Kow used: 7.20 (expkow database)
Volatilization from Water:
Henry LC: 9.2 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.437 hours
Half-Life from Model Lake : 133.8 hours (5.574 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.48 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 62.64 percent
Total to Air: 36.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 14.4 13.4 1000
Water 69.4 208 1000
Soil 4.81 416 1000
Sediment 11.5 1.87e+003 0
Persistence Time: 83.3 hr