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CAS Number: 20237-46-1
SMILES : CCCCCC=CCC
CHEM :
MOL FOR: C9 H18
MOL WT : 126.24
------------------------------ 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) = 4.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 149.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.73 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 764 (Mean VP of Antoine & Grain methods)
BP (exp database): 147.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.619
log Kow used: 4.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7615 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-001 atm-m3/mole (1.00E+005 Pa-m3/mole)
Group Method: 1.25E+000 atm-m3/mole (1.27E+005 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: 2.630E-001 atm-m3/mole (2.665E+004 Pa-m3/mole)
VP: 5.73 mm Hg (source: MPBPVP)
WS: 3.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.55 (KowWin est)
Log Kaw used: 1.607 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.943
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9043
Biowin2 (Non-Linear Model) : 0.9926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5169 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2037 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5968
Biowin6 (MITI Non-Linear Model): 0.7548
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0244
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6147
BioHC Half-Life (days) : 4.1184
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 703 Pa (5.27 mm Hg)
Log Koa (Koawin est ): 2.943
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.27E-009
Octanol/air (Koa) model: 2.15E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.54E-007
Mackay model : 3.42E-007
Octanol/air (Koa) model: 1.72E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.7923 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 70.3923 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.044 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.823 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):
2.48E-007 (Junge-Pankow, Mackay avg)
1.72E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 796 L/kg (MCI method)
Log Koc: 2.901 (MCI method)
Koc : 8883 L/kg (Kow method)
Log Koc: 3.949 (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 = 2.667 (BCF = 464.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4136 days (HL = 2.592 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.918 (BCF = 827.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.923 (BAF = 837.4)
log Kow used: 4.55 (estimated)
Volatilization from Water:
Henry LC: 0.99 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.147 hours
Half-Life from Model Lake : 106.7 hours (4.447 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.81 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 35.17 percent
Total to Air: 64.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.89 1.39 1000
Water 91.1 208 1000
Soil 4.19 416 1000
Sediment 1.87 1.87e+003 0
Persistence Time: 53.6 hr