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CAS Number: 84-99-1
SMILES : O=C1C=Cc2c(OC)c3C=CC(C)(C)Oc3cc2O1
CHEM : Xanthoxyletin
MOL FOR: C15 H14 O4
MOL WT : 258.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 392.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000135 (Modified Grain method)
MP (exp database): 133 deg C
Subcooled liquid VP: 1.23E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00164 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 35.21
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 40 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996); cold water
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9608 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-008 atm-m3/mole (1.16E-003 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: 9.845E-009 atm-m3/mole (9.975E-004 Pa-m3/mole)
VP: 1.02E-006 mm Hg (source: MPBPVP)
WS: 35.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -6.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.592
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8787
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4403 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7049 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7798
Biowin6 (MITI Non-Linear Model): 0.7011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4015
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): 0.00164 Pa (1.23E-005 mm Hg)
Log Koa (Koawin est ): 9.592
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00183
Octanol/air (Koa) model: 0.000959
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.062
Mackay model : 0.128
Octanol/air (Koa) model: 0.0713
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 269.4616 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.580 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec
Half-Life = 0.273 Days (at 7E11 mol/cm3)
Half-Life = 6.549 Hrs
Fraction sorbed to airborne particulates (phi):
0.0948 (Junge-Pankow, Mackay avg)
0.0713 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 432.4 L/kg (MCI method)
Log Koc: 2.636 (MCI method)
Koc : 595 L/kg (Kow method)
Log Koc: 2.775 (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 = 1.816 (BCF = 65.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9293 days (HL = 0.1177 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.592 (BCF = 39.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.592 (BAF = 39.1)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 1.14E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.254E+004 hours (3439 days)
Half-Life from Model Lake : 9.006E+005 hours (3.752E+004 days)
Removal In Wastewater Treatment:
Total removal: 8.62 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.47 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 0.0272 0.832 1000
Water 17.5 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.419 8.1e+003 0
Persistence Time: 1.17e+003 hr