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CAS Number: 131123-56-3
SMILES : CC1=C(C(=O)C=C(O1)CO)CO
CHEM :
MOL FOR: C8 H10 O4
MOL WT : 170.17
------------------------------ 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) = -0.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 337.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.16E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000122 (Modified Grain method)
Subcooled liquid VP: 5.72E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000762 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.62e+005
log Kow used: -0.74 (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:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-011 atm-m3/mole (1.76E-006 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: 7.828E-013 atm-m3/mole (7.932E-008 Pa-m3/mole)
VP: 9.16E-007 mm Hg (source: MPBPVP)
WS: 2.62E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.74 (KowWin est)
Log Kaw used: -9.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.408
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6435
Biowin2 (Non-Linear Model) : 0.2584
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1119 (weeks )
Biowin4 (Primary Survey Model) : 3.8292 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7528
Biowin6 (MITI Non-Linear Model): 0.7781
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3514
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): 0.000763 Pa (5.72E-006 mm Hg)
Log Koa (Koawin est ): 8.408
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00393
Octanol/air (Koa) model: 6.28E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.124
Mackay model : 0.239
Octanol/air (Koa) model: 0.005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.8690 E-12 cm3/molecule-sec
Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.692 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.182 (Junge-Pankow, Mackay avg)
0.005 (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 : 0.6279 L/kg (Kow method)
Log Koc: -0.202 (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) = -2.1343 days (HL = 0.00734 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8974)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8974)
log Kow used: -0.74 (estimated)
Volatilization from Water:
Henry LC: 1.74E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.389E+007 hours (1.829E+006 days)
Half-Life from Model Lake : 4.788E+008 hours (1.995E+007 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 0.000427 1.65 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 639 hr