This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 55085-47-7
SMILES : COc1c(c(c2C=CC(=O)Oc2c1)OC)OC
CHEM : 5,6,7-trimethoxychromen-2-one
MOL FOR: C12 H12 O5
MOL WT : 236.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 369.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.97E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000662 (Modified Grain method)
Subcooled liquid VP: 4.63E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00617 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3761
log Kow used: 1.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 115.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-009 atm-m3/mole (1.46E-004 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: 4.107E-010 atm-m3/mole (4.162E-005 Pa-m3/mole)
VP: 4.97E-006 mm Hg (source: MPBPVP)
WS: 3.76E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.02 (KowWin est)
Log Kaw used: -7.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2050
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6430 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9672 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9606
Biowin6 (MITI Non-Linear Model): 0.9134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0608
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): 0.00617 Pa (4.63E-005 mm Hg)
Log Koa (Koawin est ): 8.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000486
Octanol/air (Koa) model: 4.37E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0173
Mackay model : 0.0374
Octanol/air (Koa) model: 0.00348
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 212.6804 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.603 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):
0.0273 (Junge-Pankow, Mackay avg)
0.00348 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 166.9 L/kg (MCI method)
Log Koc: 2.223 (MCI method)
Koc : 34.32 L/kg (Kow method)
Log Koc: 1.536 (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 v3.00):
Log BCF from regression-based method = 0.343 (BCF = 2.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5277 days (HL = 0.02967 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.170 (BCF = 1.478)
Log BAF Arnot-Gobas method (upper trophic) = 0.170 (BAF = 1.478)
log Kow used: 1.02 (estimated)
Volatilization from Water:
Henry LC: 1.44E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.249E+005 hours (2.604E+004 days)
Half-Life from Model Lake : 6.817E+006 hours (2.841E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.00973 1.11 1000
Water 16.3 900 1000
Soil 83.5 1.8e+003 1000
Sediment 0.164 8.1e+003 0
Persistence Time: 1.49e+003 hr