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CAS Number: 119555-99-6

SMILES : CC=Cc1cc2c(cc1)OC(C2C)c3cc(c(cc3)O)OC

CHEM :

MOL FOR: C19 H20 O3

MOL WT : 296.37

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 5.22

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

Boiling Pt (deg C): 415.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 161.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.69E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.59E-006 (Modified Grain method)

Subcooled liquid VP: 6.75E-007 mm Hg (25 deg C, Mod-Grain method)

: 9E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.4492

log Kow used: 5.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.5886 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 8.22E-011 atm-m3/mole (8.33E-006 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: 2.335E-008 atm-m3/mole (2.366E-003 Pa-m3/mole)

VP: 2.69E-008 mm Hg (source: MPBPVP)

WS: 0.449 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.22 (KowWin est)

Log Kaw used: -8.474 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.694

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0408

Biowin2 (Non-Linear Model) : 0.9917

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4095 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5455 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3285

Biowin6 (MITI Non-Linear Model): 0.1772

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2662

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): 9E-005 Pa (6.75E-007 mm Hg)

Log Koa (Koawin est ): 13.694

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

Mackay model : 0.0333

Octanol/air (Koa) model: 12.1

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.546

Mackay model : 0.727

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 127.9666 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 135.5666 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.947 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

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

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.637 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.884E+004 L/kg (MCI method)

Log Koc: 4.689 (MCI method)

Koc : 1.233E+004 L/kg (Kow method)

Log Koc: 4.091 (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 = 3.111 (BCF = 1291 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1213 days (HL = 1.322 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.717 (BCF = 521.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.724 (BAF = 529.3)

log Kow used: 5.22 (estimated)

Volatilization from Water:

Henry LC: 8.22E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.226E+007 hours (5.109E+005 days)

Half-Life from Model Lake : 1.338E+008 hours (5.574E+006 days)

Removal In Wastewater Treatment:

Total removal: 83.55 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 82.84 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 0.00118 1.34 1000

Water 7.85 900 1000

Soil 71 1.8e+003 1000

Sediment 21.1 8.1e+003 0

Persistence Time: 2.27e+003 hr

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