SMILES : C(CCCCCCCCCCC)C
CHEM : Tridecane
CAS NUM: 000629-50-5
MOL FOR: C13 H28
MOL WT : 184.37
------------------------------ 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) = 6.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 224.91 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0921 (Mean VP of Antoine & Grain methods)
MP (exp database): -5.3 deg C
BP (exp database): 235.4 deg C
VP (exp database): 5.58E-02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02746
log Kow used: 6.73 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0047 mg/L (25 deg C)
Exper. Ref: COATES,M ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0029098 mg/L
Wat Sol (Exper. database match) = 0.00
Exper. Ref: COATES,M ET AL. (1985)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.24E+001 atm-m3/mole
Group Method: 1.90E+001 atm-m3/mole
Exper Database: 2.88E+00 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.136E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.73 (KowWin est)
Log Kaw used: 2.071 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.659
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8766
Biowin2 (Non-Linear Model) : 0.9833
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3884 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1199 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7080
Biowin6 (MITI Non-Linear Model): 0.8772
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3274
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1369
BioHC Half-Life (days) : 13.7043
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.44 Pa (0.0558 mm Hg)
Log Koa (Koawin est ): 4.659
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.03E-007
Octanol/air (Koa) model: 1.12E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.46E-005
Mackay model : 3.23E-005
Octanol/air (Koa) model: 8.96E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.3496 E-12 cm3/molecule-sec
Half-Life = 0.697 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.362 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.34E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.082E+004
Log Koc: 4.034
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 = 2.979 (BCF = 952.3)
log Kow used: 6.73 (estimated)
Volatilization from Water:
Henry LC: 2.88 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.968 hours
Half-Life from Model Lake : 129 hours (5.374 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.42 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 62.68 percent
Total to Air: 36.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.28 16 1000
Water 6.94 208 1000
Soil 30.6 416 1000
Sediment 61.2 1.87e+003 0
Persistence Time: 577 hr