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CAS Number: 64742-46-7
SMILES : CCCCCCCCCCCCCCC
CHEM : Distillates (petroleum), hydrotreated middle
MOL FOR: C15 H32
MOL WT : 212.42
------------------------------ 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) = 7.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 260.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0153 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.03 (Mean VP of Antoine & Grain methods)
MP (exp database): 9.9 deg C
BP (exp database): 270.6 deg C
VP (exp database): 3.43E-03 mm Hg (4.57E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002866
log Kow used: 7.71 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7.6e-005 mg/L (25 deg C)
Exper. Ref: COATES,M ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00028271 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E+001 atm-m3/mole (2.22E+006 Pa-m3/mole)
Group Method: 3.79E+001 atm-m3/mole (3.84E+006 Pa-m3/mole)
Exper Database: 1.26E+01 atm-m3/mole (1.28E+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: 1.492E+000 atm-m3/mole (1.512E+005 Pa-m3/mole)
VP: 0.0153 mm Hg (source: MPBPVP)
WS: 0.00287 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.71 (KowWin est)
Log Kaw used: 2.712 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8633
Biowin2 (Non-Linear Model) : 0.9754
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3264 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0794 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7234
Biowin6 (MITI Non-Linear Model): 0.8824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3794
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2697
BioHC Half-Life (days) : 18.6063
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.457 Pa (0.00343 mm Hg)
Log Koa (Koawin est ): 4.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.56E-006
Octanol/air (Koa) model: 2.44E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000237
Mackay model : 0.000525
Octanol/air (Koa) model: 1.95E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.1757 E-12 cm3/molecule-sec
Half-Life = 0.588 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.062 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000381 (Junge-Pankow, Mackay avg)
1.95E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.916E+004 L/kg (MCI method)
Log Koc: 4.465 (MCI method)
Koc : 4.91E+006 L/kg (Kow method)
Log Koc: 6.691 (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 = 3.181 (BCF = 1516 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1601 days (HL = 14.46 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.671 (BCF = 469.1)
Log BAF Arnot-Gobas method (upper trophic) = 4.861 (BAF = 7.266e+004)
log Kow used: 7.71 (estimated)
Volatilization from Water:
Henry LC: 12.6 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.487 hours
Half-Life from Model Lake : 138.4 hours (5.768 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.92 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 65.87 percent
Total to Air: 32.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 11.1 11.6 1000
Water 72.4 208 1000
Soil 5.61 416 1000
Sediment 10.9 1.87e+003 0
Persistence Time: 90.6 hr