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CAS Num: 000504-63-2
SMILES : OCCCO
CHEM : 1,3-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) = -0.71
Log Kow (Exper. database match) = -1.04
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 175.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0207 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.76 (Mean VP of Antoine & Grain methods)
MP (exp database): -26.7 deg C
BP (exp database): 214.4 deg C
VP (exp database): 4.41E-02 mm Hg (5.88E+000 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: -1.04 (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:
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: 7.92E-011 atm-m3/mole (8.02E-006 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: 2.073E-009 atm-m3/mole (2.100E-004 Pa-m3/mole)
VP: 0.0207 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: -1.04 (exp database)
Log Kaw used: -5.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.108
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) : 0.9563
Biowin6 (MITI Non-Linear Model): 0.9741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1796
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): 5.88 Pa (0.0441 mm Hg)
Log Koa (Koawin est ): 4.108
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.1E-007
Octanol/air (Koa) model: 3.15E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.84E-005
Mackay model : 4.08E-005
Octanol/air (Koa) model: 2.52E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.7348 E-12 cm3/molecule-sec
Half-Life = 1.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.185 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.96E-005 (Junge-Pankow, Mackay avg)
2.52E-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 : 0.3365 L/kg (Kow method)
Log Koc: -0.473 (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) = -2.1024 days (HL = 0.0079 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8953)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8953)
log Kow used: -1.04 (expkow database)
Volatilization from Water:
Henry LC: 1.74E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2936 hours (122.3 days)
Half-Life from Model Lake : 3.21E+004 hours (1338 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.41 26.4 1000
Water 38.7 208 1000
Soil 58.8 416 1000
Sediment 0.0684 1.87e+003 0
Persistence Time: 283 hr