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CAS Number: 13475-75-7
SMILES : CCCCCCCC(CCCCCC)CCCCCCC
CHEM : 8-hexylpentadecane
MOL FOR: C21 H44
MOL WT : 296.59
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 10.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000291 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0388 (Modified Grain method)
Subcooled liquid VP: 0.000491 mm Hg (25 deg C, Mod-Grain method)
: 0.0654 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.434e-006
log Kow used: 10.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9666e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E+002 atm-m3/mole (1.21E+007 Pa-m3/mole)
Group Method: 3.62E+002 atm-m3/mole (3.67E+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: 3.307E+001 atm-m3/mole (3.351E+006 Pa-m3/mole)
VP: 0.000291 mm Hg (source: MPBPVP)
WS: 3.43E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.58 (KowWin est)
Log Kaw used: 3.691 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.889
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9316
Biowin2 (Non-Linear Model) : 0.9870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4388 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2270 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6204
Biowin6 (MITI Non-Linear Model): 0.7727
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0798
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6189
BioHC Half-Life (days) : 41.5836
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0655 Pa (0.000491 mm Hg)
Log Koa (Koawin est ): 6.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-005
Octanol/air (Koa) model: 1.9E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00165
Mackay model : 0.00365
Octanol/air (Koa) model: 0.000152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3411 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.694 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00265 (Junge-Pankow, Mackay avg)
0.000152 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.845E+005 L/kg (MCI method)
Log Koc: 5.993 (MCI method)
Koc : 1.52E+009 L/kg (Kow method)
Log Koc: 9.182 (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 = 1.773 (BCF = 59.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0120 days (HL = 102.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.717 (BCF = 5.218)
Log BAF Arnot-Gobas method (upper trophic) = 4.011 (BAF = 1.025e+004)
log Kow used: 10.58 (estimated)
Volatilization from Water:
Henry LC: 120 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.757 hours
Half-Life from Model Lake : 163.6 hours (6.816 days)
Removal In Wastewater Treatment:
Total removal: 94.37 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.41 percent
Total to Air: 2.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.59 9.39 1000
Water 76.3 208 1000
Soil 15.4 416 1000
Sediment 0.722 1.87e+003 0
Persistence Time: 101 hr