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: 5631-70-9
SMILES : O(c(ccc1C(Oc(cc(c2)OC)c3c2OC)=CC3(=O))cc1)C
CHEM : 4H-1-BENZOPYRAN-4-ONE, 5,7-DIMETHOXY-2-(4-METHOXYPHENYL)-
MOL FOR: C18 H16 O5
MOL WT : 312.32
------------------------------ 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) = 3.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 430.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.25E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.66E-006 (Modified Grain method)
Subcooled liquid VP: 1.47E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000195 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.512
log Kow used: 3.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.48323 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.48E-012 atm-m3/mole (7.58E-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: 2.682E-009 atm-m3/mole (2.718E-004 Pa-m3/mole)
VP: 4.25E-008 mm Hg (source: MPBPVP)
WS: 6.51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.75 (KowWin est)
Log Kaw used: -9.515 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.265
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1333
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2540 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6834 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7384
Biowin6 (MITI Non-Linear Model): 0.6085
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2714
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): 0.000196 Pa (1.47E-006 mm Hg)
Log Koa (Koawin est ): 13.265
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0153
Octanol/air (Koa) model: 4.52
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.356
Mackay model : 0.55
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 232.9038 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.551 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Fraction sorbed to airborne particulates (phi):
0.453 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8474 L/kg (MCI method)
Log Koc: 3.928 (MCI method)
Koc : 2027 L/kg (Kow method)
Log Koc: 3.307 (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 = 1.557 (BCF = 36.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4317 days (HL = 2.702 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.591 (BCF = 389.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.591 (BAF = 390.3)
log Kow used: 3.75 (estimated)
Volatilization from Water:
Henry LC: 7.48E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.383E+008 hours (5.764E+006 days)
Half-Life from Model Lake : 1.509E+009 hours (6.288E+007 days)
Removal In Wastewater Treatment:
Total removal: 20.08 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.84 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 9.02e-005 0.776 1000
Water 10.4 900 1000
Soil 84.4 1.8e+003 1000
Sediment 5.13 8.1e+003 0
Persistence Time: 1.94e+003 hr