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CAS Num: 024089-00-7
SMILES : OC(C=C)(CCCCC)C
CHEM : 1-Octen-3-ol, 3-methyl-
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ 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) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 183.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.201 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 26.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 660.2
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 619.49 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 : 3.07E-005 atm-m3/mole (3.11E+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]:
HLC: 5.698E-005 atm-m3/mole (5.774E+000 Pa-m3/mole)
VP: 0.201 mm Hg (source: MPBPVP)
WS: 660 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -2.901 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.951
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6043
Biowin2 (Non-Linear Model) : 0.7520
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9711 (weeks )
Biowin4 (Primary Survey Model) : 3.7581 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5736
Biowin6 (MITI Non-Linear Model): 0.6594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0916
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): 23.9 Pa (0.179 mm Hg)
Log Koa (Koawin est ): 5.951
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-007
Octanol/air (Koa) model: 2.19E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.54E-006
Mackay model : 1.01E-005
Octanol/air (Koa) model: 1.75E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.4645 E-12 cm3/molecule-sec
Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.619 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
7.3E-006 (Junge-Pankow, Mackay avg)
1.75E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.09 L/kg (MCI method)
Log Koc: 1.691 (MCI method)
Koc : 158.7 L/kg (Kow method)
Log Koc: 2.201 (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 = 1.679 (BCF = 47.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3455 days (HL = 0.4513 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.859 (BCF = 72.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.859 (BAF = 72.2)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 3.07E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 23.96 hours
Half-Life from Model Lake : 361.4 hours (15.06 days)
Removal In Wastewater Treatment:
Total removal: 7.66 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.95 percent
Total to Air: 1.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.923 6.92 1000
Water 30.4 360 1000
Soil 68.5 720 1000
Sediment 0.117 3.24e+003 0
Persistence Time: 390 hr