This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 13389-42-9
SMILES : CC=CCCCCC
CHEM : 2-Octene (trans-)
MOL FOR: C8 H16
MOL WT : 112.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.06
Log Kow (Exper. database match) = 4.51
Exper. Ref: RITTER,S ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 127.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.03E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -87.7 deg C
BP (exp database): 125 deg C
VP (exp database): 1.64E+01 mm Hg (2.19E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.371
log Kow used: 4.51 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4532 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-001 atm-m3/mole (7.56E+004 Pa-m3/mole)
Group Method: 7.39E-001 atm-m3/mole (7.48E+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: 5.135E-001 atm-m3/mole (5.203E+004 Pa-m3/mole)
VP: 15.2 mm Hg (source: MPBPVP)
WS: 4.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.51 (exp database)
Log Kaw used: 1.484 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.026
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9110
Biowin2 (Non-Linear Model) : 0.9940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5479 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2240 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5892
Biowin6 (MITI Non-Linear Model): 0.7503
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0016
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5483
BioHC Half-Life (days) : 3.5345
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.19E+003 Pa (16.4 mm Hg)
Log Koa (Koawin est ): 3.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-009
Octanol/air (Koa) model: 2.61E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.96E-008
Mackay model : 1.1E-007
Octanol/air (Koa) model: 2.08E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.8270 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 69.4270 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.849 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):
7.97E-008 (Junge-Pankow, Mackay avg)
2.08E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 436.8 L/kg (MCI method)
Log Koc: 2.640 (MCI method)
Koc : 8200 L/kg (Kow method)
Log Koc: 3.914 (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 v3.00):
Log BCF from regression-based method = 2.643 (BCF = 439.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4142 days (HL = 2.595 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.910 (BCF = 813.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.915 (BAF = 822)
log Kow used: 4.51 (expkow database)
Volatilization from Water:
Henry LC: 0.746 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.082 hours
Half-Life from Model Lake : 100.6 hours (4.193 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.74 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 33.85 percent
Total to Air: 65.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.95 1.4 1000
Water 92.4 208 1000
Soil 3.47 416 1000
Sediment 1.22 1.87e+003 0
Persistence Time: 52.8 hr