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CAS Number: 16980-85-1
SMILES : CCCCCCCCCCCCCCCCCCCCCCCC=C
CHEM :
MOL FOR: C25 H50
MOL WT : 350.68
------------------------------ 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) = 12.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 105.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000667 (Modified Grain method)
Subcooled liquid VP: 3.09E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00412 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.899e-008
log Kow used: 12.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5068e-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 : 7.81E+001 atm-m3/mole (7.91E+006 Pa-m3/mole)
Group Method: 3.79E+002 atm-m3/mole (3.84E+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: 5.917E+001 atm-m3/mole (5.996E+006 Pa-m3/mole)
VP: 5E-006 mm Hg (source: MPBPVP)
WS: 3.9E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.48 (KowWin est)
Log Kaw used: 3.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.976
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6890
Biowin2 (Non-Linear Model) : 0.4682
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7226 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6109 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7750
Biowin6 (MITI Non-Linear Model): 0.8761
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7900
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8338
BioHC Half-Life (days) : 68.2010
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00412 Pa (3.09E-005 mm Hg)
Log Koa (Koawin est ): 8.976
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000728
Octanol/air (Koa) model: 0.000232
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0256
Mackay model : 0.055
Octanol/air (Koa) model: 0.0182
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.0259 E-12 cm3/molecule-sec
Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.251 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.0403 (Junge-Pankow, Mackay avg)
0.0182 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.179E+007 L/kg (MCI method)
Log Koc: 7.071 (MCI method)
Koc : 6.776E+010 L/kg (Kow method)
Log Koc: 10.831 (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 = 1.438 (BCF = 27.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5080 days (HL = 322.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.006 (BCF = 1.013)
Log BAF Arnot-Gobas method (upper trophic) = 2.668 (BAF = 465.2)
log Kow used: 12.48 (estimated)
Volatilization from Water:
Henry LC: 78.1 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.911 hours
Half-Life from Model Lake : 177.9 hours (7.411 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.721 3.76 1000
Water 45.4 900 1000
Soil 53.7 1.8e+003 1000
Sediment 0.212 8.1e+003 0
Persistence Time: 415 hr