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CAS Number: 64677-46-9
SMILES : CCCCCC=CC(CC=C)O
CHEM : undeca-1,5-dien-4-ol
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00475 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.633 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 103.7
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 93.094 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 : 4.76E-005 atm-m3/mole (4.82E+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: 1.014E-005 atm-m3/mole (1.028E+000 Pa-m3/mole)
VP: 0.00475 mm Hg (source: MPBPVP)
WS: 104 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: -2.711 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.561
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9346
Biowin2 (Non-Linear Model) : 0.9729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2856 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0035 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6004
Biowin6 (MITI Non-Linear Model): 0.7071
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1680
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): 0.607 Pa (0.00455 mm Hg)
Log Koa (Koawin est ): 6.561
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.95E-006
Octanol/air (Koa) model: 8.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000179
Mackay model : 0.000395
Octanol/air (Koa) model: 7.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.6315 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 105.2315 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.315 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.220 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000287 (Junge-Pankow, Mackay avg)
7.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 204 L/kg (MCI method)
Log Koc: 2.310 (MCI method)
Koc : 439.8 L/kg (Kow method)
Log Koc: 2.643 (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 = 2.210 (BCF = 162.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1426 days (HL = 0.7202 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.336 (BCF = 216.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.336 (BAF = 216.6)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 4.76E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.28 hours
Half-Life from Model Lake : 297.3 hours (12.39 days)
Removal In Wastewater Treatment:
Total removal: 25.38 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.20 percent
Total to Air: 1.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.224 1.12 1000
Water 27.5 208 1000
Soil 72.1 416 1000
Sediment 0.216 1.87e+003 0
Persistence Time: 263 hr