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CAS Number: 77-99-6
SMILES : OCC(CC)(CO)CO
CHEM : 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-
MOL FOR: C6 H14 O3
MOL WT : 134.18
------------------------------ 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) = 0.19
Log Kow (Exper. database match) = -1.48
Exper. Ref: TSCATS
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 280.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.22E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00563 (Modified Grain method)
MP (exp database): 58 deg C
BP (exp database): 289 deg C
VP (exp database): 4.49E-05 mm Hg (5.99E-003 Pa) at 25 deg C
Subcooled liquid VP: 9.52E-005 mm Hg (25 deg C, exp database VP )
: 0.0127 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: WEAST,RC (1972)
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 : 1.48E-008 atm-m3/mole (1.50E-003 Pa-m3/mole)
Group Method: 3.08E-015 atm-m3/mole (3.12E-010 Pa-m3/mole)
Exper Database: 7.93E-12 atm-m3/mole (8.04E-007 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: 7.451E-012 atm-m3/mole (7.549E-007 Pa-m3/mole)
VP: 4.22E-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: -1.48 (exp database)
Log Kaw used: -9.489 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.009
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9759
Biowin2 (Non-Linear Model) : 0.9390
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1704 (weeks )
Biowin4 (Primary Survey Model) : 3.8891 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0621
Biowin6 (MITI Non-Linear Model): 0.9781
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9245
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): 0.0127 Pa (9.52E-005 mm Hg)
Log Koa (Koawin est ): 8.009
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000236
Octanol/air (Koa) model: 2.51E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00846
Mackay model : 0.0186
Octanol/air (Koa) model: 0.002
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.7987 E-12 cm3/molecule-sec
Half-Life = 0.775 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.302 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0135 (Junge-Pankow, Mackay avg)
0.002 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.499 L/kg (MCI method)
Log Koc: 0.176 (MCI method)
Koc : 0.1921 L/kg (Kow method)
Log Koc: -0.716 (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) = -2.4773 days (HL = 0.003332 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8936)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8936)
log Kow used: -1.48 (expkow database)
Volatilization from Water:
Henry LC: 7.93E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.552E+007 hours (3.563E+006 days)
Half-Life from Model Lake : 9.33E+008 hours (3.887E+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 0.000185 18.6 1000
Water 37.2 360 1000
Soil 62.8 720 1000
Sediment 0.0703 3.24e+003 0
Persistence Time: 591 hr