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CAS Number: 123529-38-4
SMILES : O=C1C(O)=C(O)C(CO)C1
CHEM :
MOL FOR: C6 H8 O4
MOL WT : 144.13
------------------------------ 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) = -0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 355.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.13E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.22E-005 (Modified Grain method)
Subcooled liquid VP: 7.97E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000106 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: -0.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5000.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.15E-007 atm-m3/mole (3.19E-002 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: 1.731E-014 atm-m3/mole (1.754E-009 Pa-m3/mole)
VP: 9.13E-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: -0.79 (KowWin est)
Log Kaw used: -4.890 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.100
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1620
Biowin2 (Non-Linear Model) : 0.9794
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3381 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0059 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9661
Biowin6 (MITI Non-Linear Model): 0.9398
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7879
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): 0.000106 Pa (7.97E-007 mm Hg)
Log Koa (Koawin est ): 4.100
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0282
Octanol/air (Koa) model: 3.09E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.505
Mackay model : 0.693
Octanol/air (Koa) model: 2.47E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.9483 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.167 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.599 (Junge-Pankow, Mackay avg)
2.47E-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 : 0.7258 L/kg (Kow method)
Log Koc: -0.139 (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) = -2.3798 days (HL = 0.004171 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8962)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8962)
log Kow used: -0.79 (estimated)
Volatilization from Water:
Henry LC: 3.15E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2233 hours (93.03 days)
Half-Life from Model Lake : 2.446E+004 hours (1019 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.383 2.13 1000
Water 37.1 208 1000
Soil 62.4 416 1000
Sediment 0.0781 1.87e+003 0
Persistence Time: 254 hr