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CAS Num: 000057-55-6

SMILES : OCC(O)C

CHEM : 1,2-Propanediol

MOL FOR: C3 H8 O2

MOL WT : 76.10

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -0.78

Log Kow (Exper. database match) = -0.92

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 155.15 (Adapted Stein & Brown method)

Melting Pt (deg C): -33.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.111 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 14.8 (Mean VP of Antoine & Grain methods)

MP (exp database): -60 deg C

BP (exp database): 187.6 deg C

VP (exp database): 1.29E-01 mm Hg (1.72E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 8.111e+005

log Kow used: -0.92 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.74E-007 atm-m3/mole (1.76E-002 Pa-m3/mole)

Group Method: 1.31E-010 atm-m3/mole (1.33E-005 Pa-m3/mole)

Exper Database: 1.29E-08 atm-m3/mole (1.31E-003 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: 1.370E-008 atm-m3/mole (1.388E-003 Pa-m3/mole)

VP: 0.111 mm Hg (source: MPBPVP)

WS: 8.11E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.92 (exp database)

Log Kaw used: -6.278 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.358

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0288

Biowin2 (Non-Linear Model) : 0.9847

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3509 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9968 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8072

Biowin6 (MITI Non-Linear Model): 0.9362

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8822

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): 17.2 Pa (0.129 mm Hg)

Log Koa (Koawin est ): 5.358

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

Mackay model : 1.74E-007

Octanol/air (Koa) model: 5.6E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.3E-006

Mackay model : 1.4E-005

Octanol/air (Koa) model: 4.48E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.8199 E-12 cm3/molecule-sec

Half-Life = 0.834 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.012 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.01E-005 (Junge-Pankow, Mackay avg)

4.48E-006 (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 : 0.392 L/kg (Kow method)

Log Koc: -0.407 (Kow method)

Experimental Log Koc: 0.36 (database)

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) = -2.0600 days (HL = 0.008709 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8963)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8963)

log Kow used: -0.92 (expkow database)

Volatilization from Water:

Henry LC: 1.29E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.959E+004 hours (1650 days)

Half-Life from Model Lake : 4.32E+005 hours (1.8E+004 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 0.397 21.4 1000

Water 34.5 208 1000

Soil 65 416 1000

Sediment 0.061 1.87e+003 0

Persistence Time: 364 hr

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