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CAS Number: 104-19-8
SMILES : N(CCN(C1)C)(C1)CCN(C)C
CHEM : 1-Piperazineethanamine, N,N,4-trimethyl-
MOL FOR: C9 H21 N3
MOL WT : 171.29
------------------------------ 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) = -0.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 225.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0666 (Modified Grain method)
VP (Pa, 25 deg C) : 8.88 (Modified Grain method)
Subcooled liquid VP: 0.0914 mm Hg (25 deg C, Mod-Grain method)
: 12.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.98E-012 atm-m3/mole (7.07E-007 Pa-m3/mole)
Group Method: 2.03E-012 atm-m3/mole (2.06E-007 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: 1.501E-008 atm-m3/mole (1.521E-003 Pa-m3/mole)
VP: 0.0666 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.68 (KowWin est)
Log Kaw used: -9.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.865
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0502
Biowin2 (Non-Linear Model) : 0.0023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0562 (months )
Biowin4 (Primary Survey Model) : 2.7366 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1270
Biowin6 (MITI Non-Linear Model): 0.0442
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0553
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 12.2 Pa (0.0914 mm Hg)
Log Koa (Koawin est ): 8.865
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-007
Octanol/air (Koa) model: 0.00018
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.89E-006
Mackay model : 1.97E-005
Octanol/air (Koa) model: 0.0142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 265.8986 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.963 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.43E-005 (Junge-Pankow, Mackay avg)
0.0142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.36 L/kg (MCI method)
Log Koc: 1.647 (MCI method)
Koc : 2.254 L/kg (Kow method)
Log Koc: 0.353 (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) = -3.3652 days (HL = 0.0004313 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8971)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8971)
log Kow used: -0.68 (estimated)
Volatilization from Water:
Henry LC: 2.03E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.775E+008 hours (1.573E+007 days)
Half-Life from Model Lake : 4.118E+009 hours (1.716E+008 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 1.44e-005 0.966 1000
Water 22.4 1.44e+003 1000
Soil 77.5 2.88e+003 1000
Sediment 0.0924 1.3e+004 0
Persistence Time: 1.93e+003 hr