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CAS Num: 000056-81-5
SMILES : OCC(O)CO
CHEM : 1,2,3-Propanetriol
MOL FOR: C3 H8 O3
MOL WT : 92.10
------------------------------ 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) = -1.65
Log Kow (Exper. database match) = -1.76
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 230.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.98E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0106 (Modified Grain method)
MP (exp database): 18.2 deg C
BP (exp database): 290 deg C
VP (exp database): 1.68E-04 mm Hg (2.24E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.76 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 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 : 6.35E-009 atm-m3/mole (6.43E-004 Pa-m3/mole)
Group Method: 1.51E-015 atm-m3/mole (1.53E-010 Pa-m3/mole)
Exper Database: 1.73E-08 atm-m3/mole (1.75E-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: 9.671E-012 atm-m3/mole (9.799E-007 Pa-m3/mole)
VP: 7.98E-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: -1.76 (exp database)
Log Kaw used: -6.150 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.390
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1799
Biowin2 (Non-Linear Model) : 0.9937
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4756 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1032 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9697
Biowin6 (MITI Non-Linear Model): 0.9744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1205
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): 0.0224 Pa (0.000168 mm Hg)
Log Koa (Koawin est ): 4.390
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000134
Octanol/air (Koa) model: 6.03E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00481
Mackay model : 0.0106
Octanol/air (Koa) model: 4.82E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.7343 E-12 cm3/molecule-sec
Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.851 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00771 (Junge-Pankow, Mackay avg)
4.82E-007 (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 : 0.1345 L/kg (Kow method)
Log Koc: -0.871 (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) = -2.6417 days (HL = 0.002282 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.76 (expkow database)
Volatilization from Water:
Henry LC: 1.73E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.248E+004 hours (1353 days)
Half-Life from Model Lake : 3.544E+005 hours (1.477E+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 0.484 13.7 1000
Water 35.3 208 1000
Soil 64.2 416 1000
Sediment 0.0624 1.87e+003 0
Persistence Time: 346 hr