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CAS Number: 4272-06-4
SMILES : OC(CCCCCCC)CCC
CHEM : undecan-4-ol
MOL FOR: C11 H24 O1
MOL WT : 172.31
------------------------------ 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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0124 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.65 (Mean VP of Antoine & Grain methods)
MP (exp database): -3.5 deg C
BP (exp database): 229 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 49.73
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41.645 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.26E-005 atm-m3/mole (7.35E+000 Pa-m3/mole)
Group Method: 1.81E-004 atm-m3/mole (1.84E+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: 5.653E-005 atm-m3/mole (5.728E+000 Pa-m3/mole)
VP: 0.0124 mm Hg (source: MPBPVP)
WS: 49.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -2.528 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.738
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9327
Biowin2 (Non-Linear Model) : 0.9713
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2767 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9977 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7061
Biowin6 (MITI Non-Linear Model): 0.8733
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5340
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): 1.53 Pa (0.0115 mm Hg)
Log Koa (Koawin est ): 6.738
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-006
Octanol/air (Koa) model: 1.34E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-005
Mackay model : 0.000156
Octanol/air (Koa) model: 0.000107
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.5231 E-12 cm3/molecule-sec
Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.963 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000114 (Junge-Pankow, Mackay avg)
0.000107 (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 : 695.6 L/kg (Kow method)
Log Koc: 2.842 (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 = 1.067 (BCF = 11.68 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2215 days (HL = 0.6005 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.344 (BCF = 221)
Log BAF Arnot-Gobas method (upper trophic) = 2.344 (BAF = 221)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 7.26E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.93 hours
Half-Life from Model Lake : 240.2 hours (10.01 days)
Removal In Wastewater Treatment:
Total removal: 42.11 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 39.57 percent
Total to Air: 2.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.13 11.9 1000
Water 26.6 208 1000
Soil 71 416 1000
Sediment 0.209 1.87e+003 0
Persistence Time: 264 hr