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CAS Number: 4719-04-4
SMILES : OCCN(CN(CN1CCO)CCO)C1
CHEM : 1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol
MOL FOR: C9 H21 N3 O3
MOL WT : 219.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -4.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.13E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.51E-007 (Modified Grain method)
Subcooled liquid VP: 8.85E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-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): 1e+006
log Kow used: -4.67 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3000 mg/L ( deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
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 : 1.08E-011 atm-m3/mole (1.09E-006 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: 1.192E-015 atm-m3/mole (1.207E-010 Pa-m3/mole)
VP: 4.13E-009 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: -4.67 (KowWin est)
Log Kaw used: -9.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.685
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5036
Biowin2 (Non-Linear Model) : 0.0317
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4301 (weeks-months)
Biowin4 (Primary Survey Model) : 3.0557 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6444
Biowin6 (MITI Non-Linear Model): 0.4938
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1943
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): 1.18E-005 Pa (8.85E-008 mm Hg)
Log Koa (Koawin est ): 4.685
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.254
Octanol/air (Koa) model: 1.19E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.902
Mackay model : 0.953
Octanol/air (Koa) model: 9.51E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 484.8796 E-12 cm3/molecule-sec
Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.883 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.927 (Junge-Pankow, Mackay avg)
9.51E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.002104 L/kg (Kow method)
Log Koc: -2.677 (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) = -5.6335 days (HL = 2.326e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -4.67 (estimated)
Volatilization from Water:
Henry LC: 1.08E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.028E+007 hours (3.345E+006 days)
Half-Life from Model Lake : 8.758E+008 hours (3.649E+007 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 0.0015 0.529 1000
Water 35.3 900 1000
Soil 64.6 1.8e+003 1000
Sediment 0.0843 8.1e+003 0
Persistence Time: 1.12e+003 hr