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CAS Number: 856414-50-1

SMILES : Cc1c2c(cc(c1)O)CCC(O2)(C)CCC=C(C)CCC=C(C)C=O

CHEM :

MOL FOR: C22 H30 O3

MOL WT : 342.48

------------------------------ 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) = 7.04

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

Boiling Pt (deg C): 448.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 178.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.25E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.99E-007 (Modified Grain method)

Subcooled liquid VP: 8.75E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.17E-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): 0.02532

log Kow used: 7.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.60782 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

Vinyl/Allyl Aldehydes

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

Bond Method : 2.82E-010 atm-m3/mole (2.86E-005 Pa-m3/mole)

Group Method: 2.34E-010 atm-m3/mole (2.37E-005 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.004E-008 atm-m3/mole (4.057E-003 Pa-m3/mole)

VP: 2.25E-009 mm Hg (source: MPBPVP)

WS: 0.0253 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.04 (KowWin est)

Log Kaw used: -7.938 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.978

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0423

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1011 (months )

Biowin4 (Primary Survey Model) : 3.3766 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6649

Biowin6 (MITI Non-Linear Model): 0.5212

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2031

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): 1.17E-005 Pa (8.75E-008 mm Hg)

Log Koa (Koawin est ): 14.978

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

Mackay model : 0.257

Octanol/air (Koa) model: 233

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.903

Mackay model : 0.954

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 333.9930 E-12 cm3/molecule-sec

Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.058 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.182999 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.350 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.928 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.424E+004 L/kg (MCI method)

Log Koc: 4.384 (MCI method)

Koc : 6.496E+004 L/kg (Kow method)

Log Koc: 4.813 (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 = 4.103 (BCF = 1.269e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8159 days (HL = 6.546 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.890 (BCF = 775.8)

Log BAF Arnot-Gobas method (upper trophic) = 4.119 (BAF = 1.316e+004)

log Kow used: 7.04 (estimated)

Volatilization from Water:

Henry LC: 2.34E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.63E+006 hours (1.929E+005 days)

Half-Life from Model Lake : 5.051E+007 hours (2.105E+006 days)

Removal In Wastewater Treatment:

Total removal: 93.86 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.08 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 0.00528 0.344 1000

Water 9.85 1.44e+003 1000

Soil 78.3 2.88e+003 1000

Sediment 11.9 1.3e+004 0

Persistence Time: 2.22e+003 hr

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