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CAS Num: 000110-85-0
SMILES : N(CCNC1)C1
CHEM : Piperazine
MOL FOR: C4 H10 N2
MOL WT : 86.14
------------------------------ 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) = -0.80
Log Kow (Exper. database match) = -1.50
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 163.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.712 (Modified Grain method)
VP (Pa, 25 deg C) : 94.9 (Modified Grain method)
MP (exp database): 106 deg C
BP (exp database): 146 deg C
VP (exp database): 1.60E-01 mm Hg (2.13E+001 Pa) at 20 deg C
Subcooled liquid VP: 1.01 mm Hg (20 deg C, exp database VP )
: 135 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.20E-009 atm-m3/mole (2.23E-004 Pa-m3/mole)
Group Method: 9.30E-011 atm-m3/mole (9.42E-006 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: 8.070E-008 atm-m3/mole (8.177E-003 Pa-m3/mole)
VP: 0.712 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: -1.50 (exp database)
Log Kaw used: -7.046 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.546
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0142
Biowin2 (Non-Linear Model) : 0.9821
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0577 (weeks )
Biowin4 (Primary Survey Model) : 3.8100 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6014
Biowin6 (MITI Non-Linear Model): 0.6025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7106
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): 135 Pa (1.01 mm Hg)
Log Koa (Koawin est ): 5.546
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-008
Octanol/air (Koa) model: 8.63E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.05E-007
Mackay model : 1.78E-006
Octanol/air (Koa) model: 6.9E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 168.7361 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.761 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.29E-006 (Junge-Pankow, Mackay avg)
6.9E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.55 L/kg (MCI method)
Log Koc: 1.313 (MCI method)
Koc : 1.019 L/kg (Kow method)
Log Koc: 0.008 (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) = -1.0205 days (HL = 0.09539 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8957)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8957)
log Kow used: -1.50 (expkow database)
Volatilization from Water:
Henry LC: 9.3E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.843E+006 hours (2.435E+005 days)
Half-Life from Model Lake : 6.374E+007 hours (2.656E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00186 1.52 1000
Water 26.6 360 1000
Soil 73.4 720 1000
Sediment 0.0715 3.24e+003 0
Persistence Time: 670 hr