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CAS Number: 102-60-3
SMILES : OC(C)CN(CCN(CC(O)C)CC(O)C)CC(O)C
CHEM : 2-Propanol, 1,1 ,1 ,1 -(1,2-ethanediyldinitrilo)tetrakis-
MOL FOR: C14 H32 N2 O4
MOL WT : 292.42
------------------------------ 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) = -2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 418.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.69E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16E-006 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 190 @ 1 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.08 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( 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 v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.15E-016 atm-m3/mole (4.20E-011 Pa-m3/mole)
Group Method: 6.14E-026 atm-m3/mole (6.23E-021 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: 3.344E-015 atm-m3/mole (3.388E-010 Pa-m3/mole)
VP: 8.69E-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: -2.08 (KowWin est)
Log Kaw used: -13.770 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.690
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8327
Biowin2 (Non-Linear Model) : 0.2463
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6832 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3676 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4125
Biowin6 (MITI Non-Linear Model): 0.2103
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6083
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): 1.16E-006 Pa (8.69E-009 mm Hg)
Log Koa (Koawin est ): 11.690
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.59
Octanol/air (Koa) model: 0.12
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 0.906
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.7401 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.556 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.906 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.49 L/kg (MCI method)
Log Koc: 1.484 (MCI method)
Koc : 0.06622 L/kg (Kow method)
Log Koc: -1.179 (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) = -4.3783 days (HL = 4.185e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.08 (estimated)
Volatilization from Water:
Henry LC: 4.15E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.413E+012 hours (1.005E+011 days)
Half-Life from Model Lake : 2.632E+013 hours (1.097E+012 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 2.73e-008 1.11 1000
Water 25.5 900 1000
Soil 74.4 1.8e+003 1000
Sediment 0.0855 8.1e+003 0
Persistence Time: 1.36e+003 hr