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CAS Number: 5336-08-3
SMILES : O1C(=O)C(O)C(O)C1CO
CHEM :
MOL FOR: C5 H8 O5
MOL WT : 148.12
------------------------------ 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) = -1.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.39E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.18E-005 (Modified Grain method)
Subcooled liquid VP: 1.24E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000166 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: -1.52 (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:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-008 atm-m3/mole (2.88E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.658E-014 atm-m3/mole (4.720E-009 Pa-m3/mole)
VP: 2.39E-007 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: -1.52 (KowWin est)
Log Kaw used: -5.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3274
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4920 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2514 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1854
Biowin6 (MITI Non-Linear Model): 0.9770
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5506
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): 0.000165 Pa (1.24E-006 mm Hg)
Log Koa (Koawin est ): 4.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0181
Octanol/air (Koa) model: 6.38E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.396
Mackay model : 0.592
Octanol/air (Koa) model: 5.11E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.6778 E-12 cm3/molecule-sec
Half-Life = 0.682 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.187 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.494 (Junge-Pankow, Mackay avg)
5.11E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.157 L/kg (Kow method)
Log Koc: -0.804 (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) = -3.2683 days (HL = 0.0005392 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: -1.52 (estimated)
Volatilization from Water:
Henry LC: 2.84E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.509E+004 hours (1045 days)
Half-Life from Model Lake : 2.738E+005 hours (1.141E+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 0.851 16.4 1000
Water 31.1 208 1000
Soil 68 416 1000
Sediment 0.0654 1.87e+003 0
Persistence Time: 342 hr