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CAS Number: 2644-45-3
SMILES : O=C(O)CN(CCCCCCCCCC)(C)C
CHEM : 1-Decanaminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inner sal
t-
MOL FOR: C14 H30 N1 O2
MOL WT : 244.40
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 496.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.59E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.79E-008 (Modified Grain method)
Subcooled liquid VP: 3.39E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.52E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.711e+005
log Kow used: -0.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0486 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.93E-015 atm-m3/mole (8.04E-010 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.747E-016 atm-m3/mole (6.837E-011 Pa-m3/mole)
VP: 3.59E-010 mm Hg (source: MPBPVP)
WS: 1.71E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.51 (KowWin est)
Log Kaw used: -12.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.979
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8123
Biowin2 (Non-Linear Model) : 0.8834
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3220 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1498 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6523
Biowin6 (MITI Non-Linear Model): 0.7708
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2886
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): 4.52E-006 Pa (3.39E-008 mm Hg)
Log Koa (Koawin est ): 11.979
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.664
Octanol/air (Koa) model: 0.234
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.96
Mackay model : 0.982
Octanol/air (Koa) model: 0.949
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.4557 E-12 cm3/molecule-sec
Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.080 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.971 (Junge-Pankow, Mackay avg)
0.949 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 191.6 L/kg (MCI method)
Log Koc: 2.283 (MCI method)
Koc : 0.6116 L/kg (Kow method)
Log Koc: -0.214 (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) = -0.9282 days (HL = 0.118 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9204)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9204)
log Kow used: -0.51 (estimated)
Volatilization from Water:
Henry LC: 7.93E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.154E+011 hours (4.809E+009 days)
Half-Life from Model Lake : 1.259E+012 hours (5.246E+010 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 8.81e-006 8.16 1000
Water 19.4 208 1000
Soil 80.5 416 1000
Sediment 0.146 1.87e+003 0
Persistence Time: 459 hr