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CAS Number: 481-05-0
SMILES : O=C(OC1C(=C(C(=O)C=2)C)C3(C2)C)C(C)C1C(O)C3
CHEM : Artemisin
MOL FOR: C15 H18 O4
MOL WT : 262.31
------------------------------ 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) = 0.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 416.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.15E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.09E-007 (Modified Grain method)
MP (exp database): 203 deg C
BP (exp database): 260 @ 0.1 mm Hg deg C
Subcooled liquid VP: 6.2E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.27E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.087e+004
log Kow used: 0.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 324.24 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-012 atm-m3/mole (1.95E-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: 6.883E-015 atm-m3/mole (6.974E-010 Pa-m3/mole)
VP: 8.15E-010 mm Hg (source: MPBPVP)
WS: 4.09E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.24 (KowWin est)
Log Kaw used: -10.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.343
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7785
Biowin2 (Non-Linear Model) : 0.9093
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6851 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6520 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7051
Biowin6 (MITI Non-Linear Model): 0.3705
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0666
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): 8.27E-006 Pa (6.2E-008 mm Hg)
Log Koa (Koawin est ): 10.343
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.363
Octanol/air (Koa) model: 0.00541
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.929
Mackay model : 0.967
Octanol/air (Koa) model: 0.302
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.3035 E-12 cm3/molecule-sec
Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.907 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec
Half-Life = 0.151 Days (at 7E11 mol/cm3)
Half-Life = 3.634 Hrs
Fraction sorbed to airborne particulates (phi):
0.948 (Junge-Pankow, Mackay avg)
0.302 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.43 L/kg (MCI method)
Log Koc: 1.469 (MCI method)
Koc : 5.976 L/kg (Kow method)
Log Koc: 0.776 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7096 days (HL = 0.01952 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.012 (BCF = 0.9735)
Log BAF Arnot-Gobas method (upper trophic) = -0.012 (BAF = 0.9735)
log Kow used: 0.24 (estimated)
Volatilization from Water:
Henry LC: 1.93E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.913E+008 hours (2.047E+007 days)
Half-Life from Model Lake : 5.36E+009 hours (2.233E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00104 1.86 1000
Water 25.8 900 1000
Soil 74.1 1.8e+003 1000
Sediment 0.0854 8.1e+003 0
Persistence Time: 1.34e+003 hr