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CAS Number: 484-12-8
SMILES : COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
CHEM : Osthole
MOL FOR: C15 H16 O3
MOL WT : 244.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 380.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.9E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00092 (Modified Grain method)
MP (exp database): 83.5 deg C
Subcooled liquid VP: 2.5E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00334 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 10.84
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 12 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1693 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E-006 atm-m3/mole (1.48E-001 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: 2.046E-007 atm-m3/mole (2.073E-002 Pa-m3/mole)
VP: 6.9E-006 mm Hg (source: MPBPVP)
WS: 10.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -4.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.174
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9920
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6666 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5049
Biowin6 (MITI Non-Linear Model): 0.3779
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4140
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): 0.00333 Pa (2.5E-005 mm Hg)
Log Koa (Koawin est ): 8.174
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0009
Octanol/air (Koa) model: 3.66E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0315
Mackay model : 0.0672
Octanol/air (Koa) model: 0.00292
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.6183 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.022 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0493 (Junge-Pankow, Mackay avg)
0.00292 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1300 L/kg (MCI method)
Log Koc: 3.114 (MCI method)
Koc : 1260 L/kg (Kow method)
Log Koc: 3.100 (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 = 2.271 (BCF = 186.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3045 days (HL = 0.496 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.234 (BCF = 171.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.234 (BAF = 171.5)
log Kow used: 3.95 (estimated)
Volatilization from Water:
Henry LC: 1.46E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 628.4 hours (26.18 days)
Half-Life from Model Lake : 6986 hours (291.1 days)
Removal In Wastewater Treatment:
Total removal: 27.88 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.52 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0216 0.47 1000
Water 18.1 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.31 8.1e+003 0
Persistence Time: 1.05e+003 hr