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CAS Num: 018409-20-6
SMILES : OCC=CC=CCCC
CHEM : 2,4-Octadien-1-ol, (E,E)-
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ 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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 212.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.034 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.53 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2882
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3637.3 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 : 1.95E-005 atm-m3/mole (1.98E+000 Pa-m3/mole)
Group Method: 5.11E-006 atm-m3/mole (5.18E-001 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: 1.959E-006 atm-m3/mole (1.985E-001 Pa-m3/mole)
VP: 0.034 mm Hg (source: MPBPVP)
WS: 2.88E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -3.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.478
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9546
Biowin2 (Non-Linear Model) : 0.9849
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3786 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0642 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6712
Biowin6 (MITI Non-Linear Model): 0.7873
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3554
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): 4.12 Pa (0.0309 mm Hg)
Log Koa (Koawin est ): 5.478
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.28E-007
Octanol/air (Koa) model: 7.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.63E-005
Mackay model : 5.82E-005
Octanol/air (Koa) model: 5.9E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.8739 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.868 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.23E-005 (Junge-Pankow, Mackay avg)
5.9E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.28 L/kg (MCI method)
Log Koc: 1.583 (MCI method)
Koc : 67.62 L/kg (Kow method)
Log Koc: 1.830 (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 = 1.234 (BCF = 17.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4450 days (HL = 0.3589 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.331 (BCF = 21.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.331 (BAF = 21.44)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 1.95E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 34.88 hours (1.453 days)
Half-Life from Model Lake : 474.7 hours (19.78 days)
Removal In Wastewater Treatment:
Total removal: 3.84 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.68 percent
Total to Air: 1.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.12 0.575 1000
Water 32.5 208 1000
Soil 67.3 416 1000
Sediment 0.101 1.87e+003 0
Persistence Time: 251 hr