SMILES : C(CCCCCCCCC)C
CHEM : Undecane
CAS NUM: 001120-21-4
MOL FOR: C11 H24
MOL WT : 156.31
------------------------------ 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) = 5.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 185.61 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.629 (Mean VP of Antoine & Grain methods)
MP (exp database): -25.6 deg C
BP (exp database): 195.9 deg C
VP (exp database): 4.12E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2571
log Kow used: 5.74 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0044 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.029256 mg/L
Wat Sol (Exper. database match) = 0.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.04E+000 atm-m3/mole
Group Method: 9.52E+000 atm-m3/mole
Exper Database: 1.93E+00 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.032E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.74 (KowWin est)
Log Kaw used: 1.897 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.843
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8900
Biowin2 (Non-Linear Model) : 0.9888
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4504 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1604 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6927
Biowin6 (MITI Non-Linear Model): 0.8718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2754
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0041
BioHC Half-Life (days) : 10.0938
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 54.9 Pa (0.412 mm Hg)
Log Koa (Koawin est ): 3.843
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.46E-008
Octanol/air (Koa) model: 1.71E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.97E-006
Mackay model : 4.37E-006
Octanol/air (Koa) model: 1.37E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5235 E-12 cm3/molecule-sec
Half-Life = 0.854 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.249 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.17E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3179
Log Koc: 3.502
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 = 2.722 (BCF = 527.8)
log Kow used: 5.74 (estimated)
Volatilization from Water:
Henry LC: 1.93 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.654 hours
Half-Life from Model Lake : 118.8 hours (4.948 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.85 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 57.81 percent
Total to Air: 41.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.14 19.4 1000
Water 15 208 1000
Soil 35.4 416 1000
Sediment 45.4 1.87e+003 0
Persistence Time: 302 hr