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CAS Number: 19130-96-2

SMILES : N1C(CO)C(O)C(O)C(O)C1

CHEM : 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-

MOL FOR: C6 H13 N1 O4

MOL WT : 163.17

------------------------------ 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) = -2.77

Log Kow (Exper. database match) = -1.80

Exper. Ref: SANGSTER (1994)

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

Boiling Pt (deg C): 359.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 129.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.38E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 7.17E-006 (Modified Grain method)

Subcooled liquid VP: 5.92E-007 mm Hg (25 deg C, Mod-Grain method)

: 7.9E-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: -1.80 (expkow database)

no-melting pt equation used

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 : 4.07E-014 atm-m3/mole (4.13E-009 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: 1.155E-014 atm-m3/mole (1.170E-009 Pa-m3/mole)

VP: 5.38E-008 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: -1.80 (exp database)

Log Kaw used: -11.779 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.979

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4586

Biowin2 (Non-Linear Model) : 0.9981

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5029 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1734 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0235

Biowin6 (MITI Non-Linear Model): 0.8449

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.6082

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): 7.89E-005 Pa (5.92E-007 mm Hg)

Log Koa (Koawin est ): 9.979

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

Mackay model : 0.038

Octanol/air (Koa) model: 0.00234

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.579

Mackay model : 0.753

Octanol/air (Koa) model: 0.158

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 136.3784 E-12 cm3/molecule-sec

Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.941 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.666 (Junge-Pankow, Mackay avg)

0.158 (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 : 0.1156 L/kg (Kow method)

Log Koc: -0.937 (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) = -2.1774 days (HL = 0.006647 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)

log Kow used: -1.80 (expkow database)

Volatilization from Water:

Henry LC: 4.07E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.838E+010 hours (7.656E+008 days)

Half-Life from Model Lake : 2.005E+011 hours (8.353E+009 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 3.43e-006 1.88 1000

Water 28.1 208 1000

Soil 71.8 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 414 hr

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