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CAS Number: 17617-45-7
SMILES : CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
CHEM :
MOL FOR: C15 H16 O6
MOL WT : 292.29
------------------------------ 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) = -1.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.38E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.51E-008 (Modified Grain method)
Subcooled liquid VP: 1.25E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.67E-006 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: -1.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3555 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.51E-014 atm-m3/mole (7.61E-009 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: 1.300E-016 atm-m3/mole (1.317E-011 Pa-m3/mole)
VP: 3.38E-010 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: -1.72 (KowWin est)
Log Kaw used: -11.513 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.793
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0576
Biowin2 (Non-Linear Model) : 0.1705
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1886 (months )
Biowin4 (Primary Survey Model) : 3.4139 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8295
Biowin6 (MITI Non-Linear Model): 0.4390
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3091
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.67E-006 Pa (1.25E-008 mm Hg)
Log Koa (Koawin est ): 9.793
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8
Octanol/air (Koa) model: 0.00152
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.985
Mackay model : 0.993
Octanol/air (Koa) model: 0.109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.9777 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.975 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.989 (Junge-Pankow, Mackay avg)
0.109 (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 : 0.219 L/kg (Kow method)
Log Koc: -0.660 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 4.159E-005 L/mol-sec
Ka Half-Life at pH 7: 5280.218 years
(Total Ka applies to epoxide(s) only)
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) = -2.8983 days (HL = 0.001264 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: -1.72 (estimated)
Volatilization from Water:
Henry LC: 7.51E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.333E+010 hours (5.554E+008 days)
Half-Life from Model Lake : 1.454E+011 hours (6.058E+009 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 6.19e-005 3.37 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0896 1.3e+004 0
Persistence Time: 1.43e+003 hr