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CAS Num: 000112-37-8
SMILES : O=C(O)CCCCCCCCCC
CHEM : Undecanoic acid
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ 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) = 4.51
Log Kow (Exper. database match) = 4.42
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 294.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00521 (Modified Grain method)
VP (Pa, 25 deg C) : 0.694 (Modified Grain method)
MP (exp database): 28.6 deg C
BP (exp database): 280 deg C
VP (exp database): 3.81E-03 mm Hg (5.08E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00414 mm Hg (25 deg C, exp database VP )
: 0.551 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.39
log Kow used: 4.42 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 52.2 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.137 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.01E-006 atm-m3/mole (7.11E-001 Pa-m3/mole)
Group Method: 6.58E-006 atm-m3/mole (6.67E-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: 5.971E-005 atm-m3/mole (6.050E+000 Pa-m3/mole)
VP: 0.00521 mm Hg (source: MPBPVP)
WS: 21.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (exp database)
Log Kaw used: -3.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.963
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8400
Biowin2 (Non-Linear Model) : 0.9453
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4504 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2336 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7842
Biowin6 (MITI Non-Linear Model): 0.8972
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8595
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): 0.552 Pa (0.00414 mm Hg)
Log Koa (Koawin est ): 7.963
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.43E-006
Octanol/air (Koa) model: 2.25E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000196
Mackay model : 0.000435
Octanol/air (Koa) model: 0.0018
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5891 E-12 cm3/molecule-sec
Half-Life = 0.850 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.196 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000315 (Junge-Pankow, Mackay avg)
0.0018 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 175.2 L/kg (MCI method)
Log Koc: 2.244 (MCI method)
Koc : 398.6 L/kg (Kow method)
Log Koc: 2.601 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2209 days (HL = 1.663 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.744 (BCF = 554.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.745 (BAF = 556.5)
log Kow used: 4.42 (expkow database)
Volatilization from Water:
Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 122.8 hours (5.118 days)
Half-Life from Model Lake : 1455 hours (60.61 days)
Removal In Wastewater Treatment:
Total removal: 51.87 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.22 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.71 20.4 1000
Water 28.2 208 1000
Soil 68.9 416 1000
Sediment 0.2 1.87e+003 0
Persistence Time: 281 hr