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CAS Number: 77-85-0
SMILES : OCC(CO)(CO)C
CHEM : 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-
MOL FOR: C5 H12 O3
MOL WT : 120.15
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -0.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.65E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00022 (Modified Grain method)
MP (exp database): 204 deg C
BP (exp database): 283 deg C
Subcooled liquid VP: 0.000129 mm Hg (25 deg C, Mod-Grain method)
: 0.0172 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.816e+005
log Kow used: -0.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-008 atm-m3/mole (1.13E-003 Pa-m3/mole)
Group Method: 2.18E-015 atm-m3/mole (2.21E-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: 1.436E-012 atm-m3/mole (1.455E-007 Pa-m3/mole)
VP: 1.65E-006 mm Hg (source: MPBPVP)
WS: 1.82E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.30 (KowWin est)
Log Kaw used: -6.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.039
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9826
Biowin2 (Non-Linear Model) : 0.9494
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2014 (weeks )
Biowin4 (Primary Survey Model) : 3.9093 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0544
Biowin6 (MITI Non-Linear Model): 0.9776
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8985
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): 0.0172 Pa (0.000129 mm Hg)
Log Koa (Koawin est ): 6.039
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000174
Octanol/air (Koa) model: 2.69E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00626
Mackay model : 0.0138
Octanol/air (Koa) model: 2.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.6499 E-12 cm3/molecule-sec
Half-Life = 0.846 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.146 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.01 (Junge-Pankow, Mackay avg)
2.15E-005 (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 : 0.8635 L/kg (Kow method)
Log Koc: -0.064 (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) = -2.1035 days (HL = 0.00788 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9057)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9057)
log Kow used: -0.30 (estimated)
Volatilization from Water:
Henry LC: 1.12E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.73E+004 hours (2388 days)
Half-Life from Model Lake : 6.252E+005 hours (2.605E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.287 20.3 1000
Water 38.8 360 1000
Soil 60.8 720 1000
Sediment 0.0727 3.24e+003 0
Persistence Time: 541 hr