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CAS Number: 122-20-3

SMILES : OC(C)CN(CC(O)C)CC(O)C

CHEM : 2-Propanol, 1,1 ,1 -nitrilotris-

MOL FOR: C9 H21 N1 O3

MOL WT : 191.27

------------------------------ 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) = -1.22

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 313.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 78.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.86E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00248 (Modified Grain method)

MP (exp database): 45 deg C

BP (exp database): 305 deg C

Subcooled liquid VP: 2.83E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00378 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: -1.22 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 8.3e+005 mg/L (20 deg C)

Exper. Ref: DAVIS,JW & CARPENTER,CL (1997)

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 : 9.77E-012 atm-m3/mole (9.90E-007 Pa-m3/mole)

Group Method: 4.35E-018 atm-m3/mole (4.41E-013 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: 4.681E-012 atm-m3/mole (4.743E-007 Pa-m3/mole)

VP: 1.86E-005 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: -1.22 (KowWin est)

Log Kaw used: -9.399 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.179

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9274

Biowin2 (Non-Linear Model) : 0.8058

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0016 (weeks )

Biowin4 (Primary Survey Model) : 3.6721 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5392

Biowin6 (MITI Non-Linear Model): 0.5558

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4988

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): 0.00377 Pa (2.83E-005 mm Hg)

Log Koa (Koawin est ): 8.179

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000795

Octanol/air (Koa) model: 3.71E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0279

Mackay model : 0.0598

Octanol/air (Koa) model: 0.00296

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 124.0290 E-12 cm3/molecule-sec

Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.035 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0439 (Junge-Pankow, Mackay avg)

0.00296 (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 : 0.2302 L/kg (Kow method)

Log Koc: -0.638 (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) = -3.1369 days (HL = 0.0007296 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8942)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8942)

log Kow used: -1.22 (estimated)

Volatilization from Water:

Henry LC: 9.77E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.288E+007 hours (3.453E+006 days)

Half-Life from Model Lake : 9.041E+008 hours (3.767E+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 0.000211 2.07 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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