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CAS Number: 106051-44-9
SMILES : CCCCCC=CCCC=C
CHEM :
MOL FOR: C11 H20
MOL WT : 152.28
------------------------------ 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) = 5.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.38 (Adapted Stein & Brown method)
Melting Pt (deg C): -34.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.815 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 109 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5348
log Kow used: 5.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0692 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.21E-001 atm-m3/mole (8.31E+004 Pa-m3/mole)
Group Method: 7.92E-001 atm-m3/mole (8.02E+004 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: 3.053E-001 atm-m3/mole (3.094E+004 Pa-m3/mole)
VP: 0.815 mm Hg (source: MPBPVP)
WS: 0.535 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.39 (KowWin est)
Log Kaw used: 1.526 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.864
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7835
Biowin2 (Non-Linear Model) : 0.9364
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1610 (weeks )
Biowin4 (Primary Survey Model) : 3.8971 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5870
Biowin6 (MITI Non-Linear Model): 0.7044
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2271
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7581
BioHC Half-Life (days) : 5.7292
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 99.5 Pa (0.746 mm Hg)
Log Koa (Koawin est ): 3.864
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.02E-008
Octanol/air (Koa) model: 1.79E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.09E-006
Mackay model : 2.41E-006
Octanol/air (Koa) model: 1.44E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.2887 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 97.8887 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.422 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.311 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.75E-006 (Junge-Pankow, Mackay avg)
1.44E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2644 L/kg (MCI method)
Log Koc: 3.422 (MCI method)
Koc : 4.76E+004 L/kg (Kow method)
Log Koc: 4.678 (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 = 3.225 (BCF = 1678 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6482 days (HL = 4.449 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.204 (BCF = 1600)
Log BAF Arnot-Gobas method (upper trophic) = 3.293 (BAF = 1963)
log Kow used: 5.39 (estimated)
Volatilization from Water:
Henry LC: 0.792 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.26 hours
Half-Life from Model Lake : 117.2 hours (4.884 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.74 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 54.94 percent
Total to Air: 44.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.76 1.15 1000
Water 82 360 1000
Soil 9.44 720 1000
Sediment 6.85 3.24e+003 0
Persistence Time: 75.3 hr