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CAS Number: 53137-47-6
SMILES : C(=CCCCCCCCCCC)CCCC
CHEM :
MOL FOR: C16 H32
MOL WT : 224.43
------------------------------ 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) = 7.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00887 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001438
log Kow used: 7.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00085486 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.20E+000 atm-m3/mole (7.29E+005 Pa-m3/mole)
Group Method: 1.41E+001 atm-m3/mole (1.43E+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: 1.822E+000 atm-m3/mole (1.846E+005 Pa-m3/mole)
VP: 0.00887 mm Hg (source: MPBPVP)
WS: 0.00144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.98 (KowWin est)
Log Kaw used: 2.469 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.511
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8576
Biowin2 (Non-Linear Model) : 0.9709
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2999 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0621 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6506
Biowin6 (MITI Non-Linear Model): 0.7852
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2063
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0795
BioHC Half-Life (days) : 12.0098
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.18 Pa (0.00887 mm Hg)
Log Koa (Koawin est ): 5.511
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54E-006
Octanol/air (Koa) model: 7.96E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.16E-005
Mackay model : 0.000203
Octanol/air (Koa) model: 6.37E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.6342 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 80.2342 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.600 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000147 (Junge-Pankow, Mackay avg)
6.37E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.315E+004 L/kg (MCI method)
Log Koc: 4.725 (MCI method)
Koc : 8.423E+006 L/kg (Kow method)
Log Koc: 6.925 (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 = 3.045 (BCF = 1110 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3876 days (HL = 24.41 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.628 (BCF = 424.4)
Log BAF Arnot-Gobas method (upper trophic) = 5.243 (BAF = 1.748e+005)
log Kow used: 7.98 (estimated)
Volatilization from Water:
Henry LC: 7.2 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.529 hours
Half-Life from Model Lake : 142.3 hours (5.929 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.51 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 73.78 percent
Total to Air: 23.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.31 1.32 1000
Water 72 208 1000
Soil 14.7 416 1000
Sediment 12 1.87e+003 0
Persistence Time: 96 hr