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CAS Number: 616-30-8

SMILES : OCC(O)CN

CHEM : 1,2-Propanediol, 3-amino-

MOL FOR: C3 H9 N1 O2

MOL WT : 91.11

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = -2.25

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

Boiling Pt (deg C): 209.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0275 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.67 (Mean VP of Antoine & Grain methods)

BP (exp database): 265 dec. deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -2.25 (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:

Aliphatic Amines

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

Bond Method : 1.79E-011 atm-m3/mole (1.81E-006 Pa-m3/mole)

Group Method: 2.68E-015 atm-m3/mole (2.72E-010 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: 3.297E-009 atm-m3/mole (3.340E-004 Pa-m3/mole)

VP: 0.0275 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: -2.25 (KowWin est)

Log Kaw used: -9.136 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.886

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1755

Biowin2 (Non-Linear Model) : 0.9937

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3422 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0185 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8448

Biowin6 (MITI Non-Linear Model): 0.9152

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1650

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): 3.31 Pa (0.0248 mm Hg)

Log Koa (Koawin est ): 6.886

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

Mackay model : 9.07E-007

Octanol/air (Koa) model: 1.89E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.28E-005

Mackay model : 7.26E-005

Octanol/air (Koa) model: 0.000151

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.2575 E-12 cm3/molecule-sec

Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.775 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.27E-005 (Junge-Pankow, Mackay avg)

0.000151 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 0.06853 L/kg (Kow method)

Log Koc: -1.164 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3224 days (HL = 0.00476 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.25 (estimated)

Volatilization from Water:

Henry LC: 1.79E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.122E+007 hours (1.301E+006 days)

Half-Life from Model Lake : 3.406E+008 hours (1.419E+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 0.000624 5.55 1000

Water 33.5 208 1000

Soil 66.4 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 391 hr

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