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CAS Number: 6418-47-9
SMILES : CCCCCCCCCCCCCCCCCCC(C)CC
CHEM :
MOL FOR: C22 H46
MOL WT : 310.61
------------------------------ 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) = 11.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 350.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000126 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0168 (Modified Grain method)
Subcooled liquid VP: 0.000266 mm Hg (25 deg C, Mod-Grain method)
: 0.0355 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.082e-006
log Kow used: 11.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1061e-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 : 1.59E+002 atm-m3/mole (1.61E+007 Pa-m3/mole)
Group Method: 5.11E+002 atm-m3/mole (5.18E+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: 4.759E+001 atm-m3/mole (4.822E+006 Pa-m3/mole)
VP: 0.000126 mm Hg (source: MPBPVP)
WS: 1.08E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.07 (KowWin est)
Log Kaw used: 3.813 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.257
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7081
Biowin2 (Non-Linear Model) : 0.6087
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8111 (weeks )
Biowin4 (Primary Survey Model) : 3.6687 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6281
Biowin6 (MITI Non-Linear Model): 0.7770
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5816
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6853
BioHC Half-Life (days) : 48.4532
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0355 Pa (0.000266 mm Hg)
Log Koa (Koawin est ): 7.257
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.46E-005
Octanol/air (Koa) model: 4.44E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00305
Mackay model : 0.00672
Octanol/air (Koa) model: 0.000355
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.3433 E-12 cm3/molecule-sec
Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.528 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00488 (Junge-Pankow, Mackay avg)
0.000355 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.714E+006 L/kg (MCI method)
Log Koc: 6.234 (MCI method)
Koc : 4.048E+009 L/kg (Kow method)
Log Koc: 9.607 (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 = 1.532 (BCF = 34.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0829 days (HL = 121 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.395 (BCF = 2.483)
Log BAF Arnot-Gobas method (upper trophic) = 3.619 (BAF = 4160)
log Kow used: 11.07 (estimated)
Volatilization from Water:
Henry LC: 159 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.798 hours
Half-Life from Model Lake : 167.4 hours (6.975 days)
Removal In Wastewater Treatment:
Total removal: 94.18 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 92.44 percent
Total to Air: 0.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.23 9.06 1000
Water 79.7 360 1000
Soil 14.4 720 1000
Sediment 0.686 3.24e+003 0
Persistence Time: 143 hr