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CAS Num: 000111-66-0
SMILES : C(=C)CCCCCC
CHEM : 1-Octene
MOL FOR: C8 H16
MOL WT : 112.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.13
Log Kow (Exper. database match) = 4.57
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 118.13 (Adapted Stein & Brown method)
Melting Pt (deg C): -69.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 16.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.21E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -109 deg C
BP (exp database): 123 deg C
VP (exp database): 1.74E+01 mm Hg (2.32E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.885
log Kow used: 4.57 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.1 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9536 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.32E-001 atm-m3/mole (6.40E+004 Pa-m3/mole)
Group Method: 1.07E+000 atm-m3/mole (1.08E+005 Pa-m3/mole)
Exper Database: 6.27E-01 atm-m3/mole (6.35E+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: 6.271E-001 atm-m3/mole (6.354E+004 Pa-m3/mole)
VP: 16.5 mm Hg (source: MPBPVP)
WS: 3.88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (exp database)
Log Kaw used: 1.409 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.161
Log Koa (experimental database): 3.350
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8026
Biowin2 (Non-Linear Model) : 0.9630
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2495 (weeks )
Biowin4 (Primary Survey Model) : 3.9549 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6444
Biowin6 (MITI Non-Linear Model): 0.8233
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3482
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7050
BioHC Half-Life (days) : 5.0696
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.32E+003 Pa (17.4 mm Hg)
Log Koa (Exp database): 3.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-009
Octanol/air (Koa) model: 5.5E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.67E-008
Mackay model : 1.03E-007
Octanol/air (Koa) model: 4.4E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.0041 E-12 cm3/molecule-sec
Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.889 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
7.51E-008 (Junge-Pankow, Mackay avg)
4.4E-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 : 9245 L/kg (Kow method)
Log Koc: 3.966 (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 = 2.682 (BCF = 481.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2764 days (HL = 1.89 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.815 (BCF = 652.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.818 (BAF = 657.2)
log Kow used: 4.57 (expkow database)
Volatilization from Water:
Henry LC: 0.627 atm-m3/mole (Henry experimental database)
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: 0.11 percent
Total sludge adsorption: 35.91 percent
Total to Air: 63.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.58 6.33 1000
Water 86 360 1000
Soil 2.89 720 1000
Sediment 1.51 3.24e+003 0
Persistence Time: 71.5 hr