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CAS Num: 000090-24-4
SMILES : CC(=O)c1c(O)cc(OC)cc1OC
CHEM : Xanthoxylin
MOL FOR: C10 H12 O4
MOL WT : 196.20
------------------------------ 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) = 2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 311.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.69E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0129 (Modified Grain method)
MP (exp database): 82 deg C
Subcooled liquid VP: 0.000339 mm Hg (25 deg C, Mod-Grain method)
: 0.0453 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2627
log Kow used: 2.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 63195 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-009 atm-m3/mole (4.56E-004 Pa-m3/mole)
Group Method: 8.88E-010 atm-m3/mole (9.00E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.522E-009 atm-m3/mole (9.649E-004 Pa-m3/mole)
VP: 9.69E-005 mm Hg (source: MPBPVP)
WS: 2.63E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (KowWin est)
Log Kaw used: -6.735 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.865
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0406
Biowin2 (Non-Linear Model) : 0.9944
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6832 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7364 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7185
Biowin6 (MITI Non-Linear Model): 0.7553
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4514
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): 0.0452 Pa (0.000339 mm Hg)
Log Koa (Koawin est ): 8.865
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.64E-005
Octanol/air (Koa) model: 0.00018
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00239
Mackay model : 0.00528
Octanol/air (Koa) model: 0.0142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.9012 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.636 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00384 (Junge-Pankow, Mackay avg)
0.0142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.47 L/kg (MCI method)
Log Koc: 1.454 (MCI method)
Koc : 378.1 L/kg (Kow method)
Log Koc: 2.578 (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 = 0.489 (BCF = 3.081 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3361 days (HL = 0.04612 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.861 (BCF = 7.262)
Log BAF Arnot-Gobas method (upper trophic) = 0.861 (BAF = 7.262)
log Kow used: 2.13 (estimated)
Volatilization from Water:
Henry LC: 4.5E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.822E+005 hours (7594 days)
Half-Life from Model Lake : 1.988E+006 hours (8.284E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 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 0.0289 1.27 1000
Water 28.9 900 1000
Soil 71 1.8e+003 1000
Sediment 0.0942 8.1e+003 0
Persistence Time: 1.06e+003 hr