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CAS Number: 115-77-5
SMILES : OCC(CO)(CO)CO
CHEM : 1,3-Propanediol, 2,2-bis(hydroxymethyl)-
MOL FOR: C5 H12 O4
MOL WT : 136.15
------------------------------ 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) = -1.77
Log Kow (Exper. database match) = -1.69
Exper. Ref: TSCATS
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.53E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.38E-006 (Modified Grain method)
MP (exp database): 260 deg C
BP (exp database): 276 @ 30 mm Hg deg C
Subcooled liquid VP: 9.39E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00125 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.69 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7.23e+004 mg/L (25 deg C)
Exper. Ref: WEBER,J & DALEY,J (1978) @2ND
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 : 4.09E-010 atm-m3/mole (4.14E-005 Pa-m3/mole)
Group Method: 2.50E-020 atm-m3/mole (2.54E-015 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: 4.532E-015 atm-m3/mole (4.592E-010 Pa-m3/mole)
VP: 2.53E-008 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: -1.69 (exp database)
Log Kaw used: -7.777 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.087
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1337
Biowin2 (Non-Linear Model) : 0.9786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3261 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0157 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2169
Biowin6 (MITI Non-Linear Model): 0.9912
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1369
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): 0.00125 Pa (9.39E-006 mm Hg)
Log Koa (Koawin est ): 6.087
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0024
Octanol/air (Koa) model: 3E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0797
Mackay model : 0.161
Octanol/air (Koa) model: 2.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.6435 E-12 cm3/molecule-sec
Half-Life = 0.643 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.712 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.12 (Junge-Pankow, Mackay avg)
2.4E-005 (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 : 0.147 L/kg (Kow method)
Log Koc: -0.833 (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) = -2.8535 days (HL = 0.001401 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.69 (expkow database)
Volatilization from Water:
Henry LC: 4.09E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.67E+006 hours (6.96E+004 days)
Half-Life from Model Lake : 1.822E+007 hours (7.592E+005 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 0.121 15.4 1000
Water 33.4 208 1000
Soil 66.4 416 1000
Sediment 0.0598 1.87e+003 0
Persistence Time: 382 hr