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CAS Number: 14850-23-8

SMILES : CCCC=CCCC

CHEM : 4-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

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): 17 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.27E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -93.8 deg C

BP (exp database): 122.3 deg C

VP (exp database): 1.78E+01 mm Hg (2.37E+003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 10.69

log Kow used: 4.06 (estimated)

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: 8.88E-001 atm-m3/mole (9.00E+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: 2.348E-001 atm-m3/mole (2.379E+004 Pa-m3/mole)

VP: 17 mm Hg (source: MPBPVP)

WS: 10.7 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.06 (KowWin est)

Log Kaw used: 1.484 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.576

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): 2.37E+003 Pa (17.8 mm Hg)

Log Koa (Koawin est ): 2.576

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.26E-009

Octanol/air (Koa) model: 9.25E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.57E-008

Mackay model : 1.01E-007

Octanol/air (Koa) model: 7.4E-009

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.3298 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 68.9298 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.862 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):

7.34E-008 (Junge-Pankow, Mackay avg)

7.4E-009 (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 : 3336 L/kg (Kow method)

Log Koc: 3.523 (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 = 2.343 (BCF = 220.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2744 days (HL = 1.881 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.676 (BCF = 474.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.677 (BAF = 475.3)

log Kow used: 4.06 (estimated)

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: 99.70 percent

Total biodegradation: 0.07 percent

Total sludge adsorption: 18.93 percent

Total to Air: 80.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.83 1.34 1000

Water 92.5 208 1000

Soil 3.48 416 1000

Sediment 1.22 1.87e+003 0

Persistence Time: 52.8 hr

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