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CAS Number: 85-33-6

SMILES : c12cc(ccc(c1ccc2C(=O))C)C(=C)C

CHEM : Lactaroviolin

MOL FOR: C15 H14 O1

MOL WT : 210.28

------------------------------ 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) = 4.88

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 340.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000108 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0145 (Modified Grain method)

MP (exp database): 58 deg C

Subcooled liquid VP: 0.00022 mm Hg (25 deg C, Mod-Grain method)

: 0.0293 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.619

log Kow used: 4.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.2968 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.16E-006 atm-m3/mole (1.18E-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: 1.141E-005 atm-m3/mole (1.156E+000 Pa-m3/mole)

VP: 0.000108 mm Hg (source: MPBPVP)

WS: 2.62 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.88 (KowWin est)

Log Kaw used: -4.324 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.204

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9867

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6820 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6725 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5933

Biowin6 (MITI Non-Linear Model): 0.5457

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1169

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): 0.0293 Pa (0.00022 mm Hg)

Log Koa (Koawin est ): 9.204

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000102

Octanol/air (Koa) model: 0.000393

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00368

Mackay model : 0.00812

Octanol/air (Koa) model: 0.0305

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 85.0903 E-12 cm3/molecule-sec

Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.508 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

0.0059 (Junge-Pankow, Mackay avg)

0.0305 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 939.2 L/kg (MCI method)

Log Koc: 2.973 (MCI method)

Koc : 2484 L/kg (Kow method)

Log Koc: 3.395 (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 = 2.889 (BCF = 773.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5365 days (HL = 34.39 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.648 (BCF = 4448)

Log BAF Arnot-Gobas method (upper trophic) = 4.080 (BAF = 1.202e+004)

log Kow used: 4.88 (estimated)

Volatilization from Water:

Henry LC: 1.16E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 733.4 hours (30.56 days)

Half-Life from Model Lake : 8122 hours (338.4 days)

Removal In Wastewater Treatment:

Total removal: 73.55 percent

Total biodegradation: 0.65 percent

Total sludge adsorption: 72.88 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0552 1.21 1000

Water 18.4 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.955 8.1e+003 0

Persistence Time: 1.04e+003 hr

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