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CAS Num: 000520-33-2
SMILES : Oc1cc(O)c2C(=O)CC(c3cc(O)c(OC)cc3)Oc2c1
CHEM : Hesperetine
MOL FOR: C16 H14 O6
MOL WT : 302.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.44
Log Kow (Exper. database match) = 2.60
Exper. Ref: PERRISSOUD,D & TESTA,B (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 484.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-009 (Modified Grain method)
MP (exp database): 227.5 deg C
Subcooled liquid VP: 1.69E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.26E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 272.5
log Kow used: 2.60 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1288.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.73E-018 atm-m3/mole (1.76E-013 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: 1.664E-014 atm-m3/mole (1.686E-009 Pa-m3/mole)
VP: 1.14E-011 mm Hg (source: MPBPVP)
WS: 273 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (exp database)
Log Kaw used: -16.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2217
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5616 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6627 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5652
Biowin6 (MITI Non-Linear Model): 0.4656
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3987
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): 2.25E-007 Pa (1.69E-009 mm Hg)
Log Koa (Koawin est ): 18.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 13.3
Octanol/air (Koa) model: 1.38E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 248.2638 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.517 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1956 L/kg (MCI method)
Log Koc: 3.291 (MCI method)
Koc : 1483 L/kg (Kow method)
Log Koc: 3.171 (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 = 0.797 (BCF = 6.272 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3978 days (HL = 0.004001 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.584 (BCF = 3.836)
Log BAF Arnot-Gobas method (upper trophic) = 0.584 (BAF = 3.836)
log Kow used: 2.60 (expkow database)
Volatilization from Water:
Henry LC: 1.73E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.884E+014 hours (2.452E+013 days)
Half-Life from Model Lake : 6.419E+015 hours (2.675E+014 days)
Removal In Wastewater Treatment:
Total removal: 3.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.31 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 1.66e-008 1.03 1000
Water 11.4 900 1000
Soil 87.4 1.8e+003 1000
Sediment 1.26 8.1e+003 0
Persistence Time: 1.86e+003 hr