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CAS Number: 2880-49-1
SMILES : O=C4Oc3c(OCC1OC1(C)C)c2occc2cc3C=C4
CHEM :
MOL FOR: C16 H14 O5
MOL WT : 286.29
------------------------------ 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) = 2.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.13E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 9.5E-006 (Modified Grain method)
Subcooled liquid VP: 1.91E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000254 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 97.9
log Kow used: 2.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.067 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-010 atm-m3/mole (1.55E-005 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: 2.743E-010 atm-m3/mole (2.780E-005 Pa-m3/mole)
VP: 7.13E-008 mm Hg (source: MPBPVP)
WS: 97.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.55 (KowWin est)
Log Kaw used: -8.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.754
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3861
Biowin2 (Non-Linear Model) : 0.5296
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4278 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5776 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5682
Biowin6 (MITI Non-Linear Model): 0.2845
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0674
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): 0.000255 Pa (1.91E-006 mm Hg)
Log Koa (Koawin est ): 10.754
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0118
Octanol/air (Koa) model: 0.0139
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.298
Mackay model : 0.485
Octanol/air (Koa) model: 0.527
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.5299 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.121 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.392 (Junge-Pankow, Mackay avg)
0.527 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 972.5 L/kg (MCI method)
Log Koc: 2.988 (MCI method)
Koc : 171.9 L/kg (Kow method)
Log Koc: 2.235 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.766E-002 L/mol-sec
Ka Half-Life at pH 7: 12.440 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.350 (BCF = 22.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4024 days (HL = 0.03959 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.029 (BCF = 10.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.029 (BAF = 10.7)
log Kow used: 2.55 (estimated)
Volatilization from Water:
Henry LC: 1.53E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.475E+006 hours (2.698E+005 days)
Half-Life from Model Lake : 7.063E+007 hours (2.943E+006 days)
Removal In Wastewater Treatment:
Total removal: 3.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.14 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 0.00172 1.91 1000
Water 12 900 1000
Soil 87.4 1.8e+003 1000
Sediment 0.645 8.1e+003 0
Persistence Time: 1.8e+003 hr