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CAS Number: 2432-99-7
SMILES : O=C(O)CCCCCCCCCCN
CHEM : Undecanoic acid, 11-amino-
MOL FOR: C11 H23 N1 O2
MOL WT : 201.31
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = -0.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 304.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.58E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.11E-007 (Modified Grain method)
MP (exp database): 191.0 deg C
Subcooled liquid VP: 8.71E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.16E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 506.6
log Kow used: -0.16 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1000 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2134.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.22E-010 atm-m3/mole (7.31E-005 Pa-m3/mole)
Group Method: 1.34E-010 atm-m3/mole (1.36E-005 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: 8.261E-013 atm-m3/mole (8.371E-008 Pa-m3/mole)
VP: 1.58E-009 mm Hg (source: MPBPVP)
WS: 507 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.16 (KowWin est)
Log Kaw used: -7.530 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.370
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8782
Biowin2 (Non-Linear Model) : 0.8702
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1433 (weeks )
Biowin4 (Primary Survey Model) : 3.9861 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8218
Biowin6 (MITI Non-Linear Model): 0.8652
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4600
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): 1.16E-005 Pa (8.71E-008 mm Hg)
Log Koa (Koawin est ): 7.370
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.258
Octanol/air (Koa) model: 5.75E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.903
Mackay model : 0.954
Octanol/air (Koa) model: 0.00046
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.3700 E-12 cm3/molecule-sec
Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.893 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.929 (Junge-Pankow, Mackay avg)
0.00046 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 195.6 L/kg (MCI method)
Log Koc: 2.291 (MCI method)
Koc : 1.11 L/kg (Kow method)
Log Koc: 0.045 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0749 days (HL = 0.08416 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9494)
Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9494)
log Kow used: -0.16 (estimated)
Volatilization from Water:
Henry LC: 1.34E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.199E+006 hours (2.583E+005 days)
Half-Life from Model Lake : 6.763E+007 hours (2.818E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00472 5.79 1000
Water 17.9 360 1000
Soil 81.9 720 1000
Sediment 0.168 3.24e+003 0
Persistence Time: 758 hr