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CAS Number: 55045-11-9
SMILES : CCCCCCCCC(CCC)CCCC
CHEM : TRIDECANE, 5-PROPYL-
MOL FOR: C16 H34
MOL WT : 226.45
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0182 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.42 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001062
log Kow used: 8.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00014667 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.90E+001 atm-m3/mole (2.94E+006 Pa-m3/mole)
Group Method: 6.43E+001 atm-m3/mole (6.52E+006 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: 5.106E+000 atm-m3/mole (5.174E+005 Pa-m3/mole)
VP: 0.0182 mm Hg (source: MPBPVP)
WS: 0.00106 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.13 (KowWin est)
Log Kaw used: 3.074 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.056
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8566
Biowin2 (Non-Linear Model) : 0.9701
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2954 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0592 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5820
Biowin6 (MITI Non-Linear Model): 0.7504
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1079
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2869
BioHC Half-Life (days) : 19.3605
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.47 Pa (0.0185 mm Hg)
Log Koa (Koawin est ): 5.056
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E-006
Octanol/air (Koa) model: 2.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.39E-005
Mackay model : 9.73E-005
Octanol/air (Koa) model: 2.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.2758 E-12 cm3/molecule-sec
Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.330 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.06E-005 (Junge-Pankow, Mackay avg)
2.23E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.897E+004 L/kg (MCI method)
Log Koc: 4.690 (MCI method)
Koc : 1.137E+007 L/kg (Kow method)
Log Koc: 7.056 (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 v3.01):
Log BCF from regression-based method = 2.976 (BCF = 946.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2821 days (HL = 19.15 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.404 (BCF = 253.3)
Log BAF Arnot-Gobas method (upper trophic) = 4.910 (BAF = 8.126e+004)
log Kow used: 8.13 (estimated)
Volatilization from Water:
Henry LC: 29 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.536 hours
Half-Life from Model Lake : 142.9 hours (5.956 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.80 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 66.57 percent
Total to Air: 31.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 11.3 12.7 1000
Water 75.8 208 1000
Soil 4.17 416 1000
Sediment 8.76 1.87e+003 0
Persistence Time: 93.7 hr