SMILES : OC(CCCCCCCCC)C
CHEM : 2-Undecanol
CAS NUM: 001653-30-1
MOL FOR: C11 H24 O1
MOL WT : 172.31
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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): 0.0062 (Mean VP of Antoine & Grain methods)
VP (exp database): 3.34E-02 mm Hg at 25 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 (Exper. database match) = 197 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41.645 mg/L
Wat Sol (Exper. database match) = 197.00
Exper. Ref: SUZUKI,T (1991)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.26E-005 atm-m3/mole
Group Method: 1.81E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.827E-005 atm-m3/mole
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): 4.45 Pa (0.0334 mm Hg)
Log Koa (Koawin est ): 6.738
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.74E-007
Octanol/air (Koa) model: 1.34E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.43E-005
Mackay model : 5.39E-005
Octanol/air (Koa) model: 0.000107
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.8664 E-12 cm3/molecule-sec
Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.461 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.91E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 148.7
Log Koc: 2.172
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.538 (BCF = 34.51)
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: 19.71 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 2.06 12.9 1000
Water 24.1 208 1000
Soil 70.8 416 1000
Sediment 3.07 1.87e+003 0
Persistence Time: 282 hr