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CAS Number: 26091-79-2
SMILES : CC1(C(O1)COc2c3c(c(c4c2OC(=O)C=C4)OC)cco3)C
CHEM : 9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxyfuro[3,2-g]chromen
-7-one
MOL FOR: C17 H16 O6
MOL WT : 316.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 184.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.45E-006 (Modified Grain method)
Subcooled liquid VP: 4.96E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.62E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 55.77
log Kow used: 2.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.033 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 : 9.05E-012 atm-m3/mole (9.17E-007 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: 8.134E-011 atm-m3/mole (8.242E-006 Pa-m3/mole)
VP: 1.09E-008 mm Hg (source: MPBPVP)
WS: 55.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.63 (KowWin est)
Log Kaw used: -9.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.062
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5037
Biowin2 (Non-Linear Model) : 0.8744
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3033 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6114 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6663
Biowin6 (MITI Non-Linear Model): 0.3620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2613
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): 6.61E-005 Pa (4.96E-007 mm Hg)
Log Koa (Koawin est ): 12.062
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0454
Octanol/air (Koa) model: 0.283
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.621
Mackay model : 0.784
Octanol/air (Koa) model: 0.958
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 221.0883 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.581 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):
0.702 (Junge-Pankow, Mackay avg)
0.958 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 648.9 L/kg (MCI method)
Log Koc: 2.812 (MCI method)
Koc : 216.5 L/kg (Kow method)
Log Koc: 2.335 (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 v3.00):
Log BCF from regression-based method = 1.403 (BCF = 25.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5452 days (HL = 0.02849 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.955 (BCF = 9.019)
Log BAF Arnot-Gobas method (upper trophic) = 0.955 (BAF = 9.019)
log Kow used: 2.63 (estimated)
Volatilization from Water:
Henry LC: 9.05E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.151E+008 hours (4.794E+006 days)
Half-Life from Model Lake : 1.255E+009 hours (5.23E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.52 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.42 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 0.000218 1.07 1000
Water 12.2 900 1000
Soil 87.3 1.8e+003 1000
Sediment 0.438 8.1e+003 0
Persistence Time: 1.8e+003 hr