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CAS Number: 3710-30-3
SMILES : C(=C)CCCCC=C
CHEM : 1,7-Octadiene
MOL FOR: C8 H14
MOL WT : 110.20
------------------------------ 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) = 4.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 116.39 (Adapted Stein & Brown method)
Melting Pt (deg C): -71.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 22.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.03E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 115.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.17
log Kow used: 4.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.97E-001 atm-m3/mole (3.01E+004 Pa-m3/mole)
Group Method: 3.38E-001 atm-m3/mole (3.42E+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: 2.705E-001 atm-m3/mole (2.740E+004 Pa-m3/mole)
VP: 22.7 mm Hg (source: MPBPVP)
WS: 12.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.00 (KowWin est)
Log Kaw used: 1.084 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.916
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6951
Biowin2 (Non-Linear Model) : 0.8090
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9556 (weeks )
Biowin4 (Primary Survey Model) : 3.6887 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6191
Biowin6 (MITI Non-Linear Model): 0.7744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4989
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7155
BioHC Half-Life (days) : 5.1944
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.84E+003 Pa (21.3 mm Hg)
Log Koa (Koawin est ): 2.916
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-009
Octanol/air (Koa) model: 2.02E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.82E-008
Mackay model : 8.45E-008
Octanol/air (Koa) model: 1.62E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.7237 E-12 cm3/molecule-sec
Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.224 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
6.13E-008 (Junge-Pankow, Mackay avg)
1.62E-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 : 2959 L/kg (Kow method)
Log Koc: 3.471 (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 = 2.304 (BCF = 201.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0987 days (HL = 1.255 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.545 (BCF = 350.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.546 (BAF = 351.2)
log Kow used: 4.00 (estimated)
Volatilization from Water:
Henry LC: 0.338 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.073 hours
Half-Life from Model Lake : 99.73 hours (4.155 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.34 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 17.26 percent
Total to Air: 82.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.2 3.2 1000
Water 88.6 360 1000
Soil 4.68 720 1000
Sediment 1.56 3.24e+003 0
Persistence Time: 69.4 hr