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CAS Number: 66-84-2

SMILES : O=CC(N(H)(H)(H)CL)C(O)C(O)C(O)CO

CHEM : D-Glucose, 2-amino-2-deoxy-, hydrochloride

MOL FOR: C6 H14 CL1 N1 O5

MOL WT : 215.64

------------------------------ 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) = -7.42

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

Boiling Pt (deg C): 516.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 220.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.3E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.73E-011 (Modified Grain method)

MP (exp database): 182-185 de deg C

Subcooled liquid VP: 5.61E-012 mm Hg (25 deg C, Mod-Grain method)

: 7.49E-010 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: -7.42 (estimated)

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:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.17E-023 atm-m3/mole (7.26E-018 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: 3.689E-020 atm-m3/mole (3.737E-015 Pa-m3/mole)

VP: 1.3E-013 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: -7.42 (KowWin est)

Log Kaw used: -20.533 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.113

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5644

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3848 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2511 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9640

Biowin6 (MITI Non-Linear Model): 0.9660

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4146

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): 7.48E-010 Pa (5.61E-012 mm Hg)

Log Koa (Koawin est ): 13.113

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

Mackay model : 4.01E+003

Octanol/air (Koa) model: 3.18

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.996

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 95.1014 E-12 cm3/molecule-sec

Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.350 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.996 (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 : 5.584E-005 L/kg (Kow method)

Log Koc: -4.253 (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) = -5.1096 days (HL = 7.769e-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: -7.42 (estimated)

Volatilization from Water:

Henry LC: 7.17E-023 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.199E+019 hours (4.996E+017 days)

Half-Life from Model Lake : 1.308E+020 hours (5.451E+018 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 1.92e-010 2.7 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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