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: 481-53-8
SMILES : COc1c(OC)c(OC)c2C(=O)C=C(c3ccc(OC)cc3)Oc2c1OC
CHEM : Tangeretin
MOL FOR: C20 H20 O7
MOL WT : 372.38
------------------------------ 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) = 3.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 478.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.74E-007 (Modified Grain method)
Subcooled liquid VP: 9.77E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.3E-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): 8.701
log Kow used: 3.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.12757 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-014 atm-m3/mole (2.65E-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: 7.377E-011 atm-m3/mole (7.475E-006 Pa-m3/mole)
VP: 1.31E-009 mm Hg (source: MPBPVP)
WS: 8.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.18 (KowWin est)
Log Kaw used: -11.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3686
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0051 (months )
Biowin4 (Primary Survey Model) : 3.7510 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9346
Biowin6 (MITI Non-Linear Model): 0.7598
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6592
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): 1.3E-005 Pa (9.77E-008 mm Hg)
Log Koa (Koawin est ): 15.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.23
Octanol/air (Koa) model: 347
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.893
Mackay model : 0.949
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 234.5630 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.547 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):
0.921 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.605E+004 L/kg (MCI method)
Log Koc: 4.935 (MCI method)
Koc : 980.6 L/kg (Kow method)
Log Koc: 2.991 (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 = 1.181 (BCF = 15.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0788 days (HL = 0.8341 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.041 (BCF = 109.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.041 (BAF = 109.8)
log Kow used: 3.18 (estimated)
Volatilization from Water:
Henry LC: 2.62E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.312E+010 hours (1.797E+009 days)
Half-Life from Model Lake : 4.704E+011 hours (1.96E+010 days)
Removal In Wastewater Treatment:
Total removal: 7.55 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.41 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 1.18e-006 0.772 1000
Water 4.79 1.44e+003 1000
Soil 66.1 2.88e+003 1000
Sediment 29.1 1.3e+004 0
Persistence Time: 3.98e+003 hr