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CAS Num: 004798-61-2
SMILES : OC(C=CC)CCCC
CHEM : 2-OCTEN-4-OL
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ 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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 188.20 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.324 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 43.2 (Mean VP of Antoine & Grain methods)
BP (exp database): 175 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2143
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2799.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-005 atm-m3/mole (2.76E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
not available
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -2.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.472
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9537
Biowin2 (Non-Linear Model) : 0.9845
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3741 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0613 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6026
Biowin6 (MITI Non-Linear Model): 0.7527
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2570
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 38.4 Pa (0.288 mm Hg)
Log Koa (Koawin est ): 5.472
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.81E-008
Octanol/air (Koa) model: 7.28E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.82E-006
Mackay model : 6.25E-006
Octanol/air (Koa) model: 5.82E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.1699 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 76.7699 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.672 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):
4.54E-006 (Junge-Pankow, Mackay avg)
5.82E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.7 L/kg (MCI method)
Log Koc: 1.528 (MCI method)
Koc : 80.82 L/kg (Kow method)
Log Koc: 1.908 (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 = 1.328 (BCF = 21.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5505 days (HL = 0.2815 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.421 (BCF = 26.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.421 (BAF = 26.34)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 2.73E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 25.44 hours (1.06 days)
Half-Life from Model Lake : 372.5 hours (15.52 days)
Removal In Wastewater Treatment:
Total removal: 4.58 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.02 percent
Total to Air: 1.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.268 1.35 1000
Water 32 208 1000
Soil 67.7 416 1000
Sediment 0.0943 1.87e+003 0
Persistence Time: 255 hr