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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

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