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CAS Number: 41451-81-4

SMILES : CC=CC=CC=Cc1c(cc(c(c1C(=O))O)CC=C(C)C)O

CHEM :

MOL FOR: C19 H22 O3

MOL WT : 298.39

------------------------------ 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) = 6.73

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

Boiling Pt (deg C): 447.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 180.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.63E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 6.18E-008 (Modified Grain method)

Subcooled liquid VP: 1.94E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.59E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.08557

log Kow used: 6.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.9672 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Quinone/Hydroquinone

Phenols, Poly

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

Bond Method : 8.35E-010 atm-m3/mole (8.46E-005 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: 2.124E-009 atm-m3/mole (2.153E-004 Pa-m3/mole)

VP: 4.63E-010 mm Hg (source: MPBPVP)

WS: 0.0856 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.73 (KowWin est)

Log Kaw used: -7.467 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.197

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2848

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8983 (weeks )

Biowin4 (Primary Survey Model) : 3.8938 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3614

Biowin6 (MITI Non-Linear Model): 0.1077

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1682

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): 2.59E-006 Pa (1.94E-008 mm Hg)

Log Koa (Koawin est ): 14.197

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

Mackay model : 1.16

Octanol/air (Koa) model: 38.6

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.977

Mackay model : 0.989

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 301.2269 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 307.6869 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 25.566 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 25.029 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 49.314999 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 50.364998 E-17 cm3/molecule-sec [Trans-]

Half-Life = 33.463 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 32.766 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.983 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.901E+004 L/kg (MCI method)

Log Koc: 4.279 (MCI method)

Koc : 5.65E+004 L/kg (Kow method)

Log Koc: 4.752 (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 = 4.107 (BCF = 1.278e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2083 days (HL = 1.616 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.500 (BCF = 316)

Log BAF Arnot-Gobas method (upper trophic) = 2.715 (BAF = 518.9)

log Kow used: 6.73 (estimated)

Volatilization from Water:

Henry LC: 8.35E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.211E+006 hours (5.047E+004 days)

Half-Life from Model Lake : 1.321E+007 hours (5.506E+005 days)

Removal In Wastewater Treatment:

Total removal: 93.68 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.90 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 0.03 0.337 1000

Water 21.4 360 1000

Soil 69.2 720 1000

Sediment 9.38 3.24e+003 0

Persistence Time: 517 hr

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