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CAS Number:
SMILES : CCCCCCCCCCCCCCCCCCCCCC(C)CCC
CHEM :
MOL FOR: C26 H54
MOL WT : 366.72
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 13.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 397.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.69E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000491 (Modified Grain method)
Subcooled liquid VP: 2.31E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00308 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.048e-008
log Kow used: 13.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6672e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.94E+002 atm-m3/mole (5.00E+007 Pa-m3/mole)
Group Method: 2.03E+003 atm-m3/mole (2.06E+008 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: 1.699E+002 atm-m3/mole (1.721E+007 Pa-m3/mole)
VP: 3.69E-006 mm Hg (source: MPBPVP)
WS: 1.05E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.04 (KowWin est)
Log Kaw used: 4.305 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.735
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6814
Biowin2 (Non-Linear Model) : 0.4122
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6871 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5877 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6589
Biowin6 (MITI Non-Linear Model): 0.7935
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6856
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.9509
BioHC Half-Life (days) : 89.3156
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00308 Pa (2.31E-005 mm Hg)
Log Koa (Koawin est ): 8.735
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000974
Octanol/air (Koa) model: 0.000133
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.034
Mackay model : 0.0723
Octanol/air (Koa) model: 0.0106
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9955 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.776 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0531 (Junge-Pankow, Mackay avg)
0.0106 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.891E+007 L/kg (MCI method)
Log Koc: 7.277 (MCI method)
Koc : 2.075E+011 L/kg (Kow method)
Log Koc: 11.317 (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 = 1.166 (BCF = 14.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6395 days (HL = 436 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9325)
Log BAF Arnot-Gobas method (upper trophic) = 2.215 (BAF = 164.1)
log Kow used: 13.04 (estimated)
Volatilization from Water:
Henry LC: 494 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.954 hours
Half-Life from Model Lake : 181.9 hours (7.579 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.36 7.55 1000
Water 70.8 900 1000
Soil 26.7 1.8e+003 1000
Sediment 0.146 8.1e+003 0
Persistence Time: 266 hr