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CAS Number: 481-06-1
SMILES : O=C(OC(C(C(C=CC1(=O))(CC2)C)=C1C)C23)C3C
CHEM : alpha-Santonin
MOL FOR: C15 H18 O3
MOL WT : 246.31
------------------------------ 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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.14E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.51E-005 (Modified Grain method)
MP (exp database): 175 deg C
Subcooled liquid VP: 2.56E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00342 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 753.1
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 200 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.022 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 : 5.27E-008 atm-m3/mole (5.34E-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: 3.073E-010 atm-m3/mole (3.113E-005 Pa-m3/mole)
VP: 7.14E-007 mm Hg (source: MPBPVP)
WS: 753 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -5.667 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.447
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6274
Biowin2 (Non-Linear Model) : 0.8045
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5605 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5457 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5989
Biowin6 (MITI Non-Linear Model): 0.3304
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2256
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): 0.00341 Pa (2.56E-005 mm Hg)
Log Koa (Koawin est ): 7.447
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000879
Octanol/air (Koa) model: 6.87E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0308
Mackay model : 0.0657
Octanol/air (Koa) model: 0.000549
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.3040 E-12 cm3/molecule-sec
Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.201 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):
0.0482 (Junge-Pankow, Mackay avg)
0.000549 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 373.8 L/kg (MCI method)
Log Koc: 2.573 (MCI method)
Koc : 109.6 L/kg (Kow method)
Log Koc: 2.040 (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 = 0.839 (BCF = 6.909 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0506 days (HL = 0.089 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.725 (BCF = 5.309)
Log BAF Arnot-Gobas method (upper trophic) = 0.725 (BAF = 5.309)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 5.27E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.744E+004 hours (726.6 days)
Half-Life from Model Lake : 1.904E+005 hours (7932 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 0.0756 1.99 1000
Water 18.6 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.387 8.1e+003 0
Persistence Time: 1.1e+003 hr