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CAS Number: 52793-97-2

SMILES : O=C3C2(CCC(C2(C)C)C3=Cc1ccc(cc1)N(OS(=O)(=O)C)(C)(C)C)C

CHEM : 4-((2-OXO-3-BORNYLIDENE)METHYL)PHENYLTRIMETHYLA*

MOL FOR: C21 H31 N1 O4 S1

MOL WT : 393.55

------------------------------ 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) = 3.11

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

Boiling Pt (deg C): 638.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 277.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.21E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1.62E-012 (Modified Grain method)

Subcooled liquid VP: 7.35E-012 mm Hg (25 deg C, Mod-Grain method)

: 9.8E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.379

log Kow used: 3.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.016151 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 5.93E-020 atm-m3/mole (6.01E-015 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: 8.491E-016 atm-m3/mole (8.604E-011 Pa-m3/mole)

VP: 1.21E-014 mm Hg (source: MPBPVP)

WS: 7.38 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.11 (KowWin est)

Log Kaw used: -17.615 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.725

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1992

Biowin2 (Non-Linear Model) : 0.0015

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8828 (months )

Biowin4 (Primary Survey Model) : 2.9508 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1211

Biowin6 (MITI Non-Linear Model): 0.0026

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.8748

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): 9.8E-010 Pa (7.35E-012 mm Hg)

Log Koa (Koawin est ): 20.725

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

Mackay model : 3.06E+003

Octanol/air (Koa) model: 1.3E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 88.3713 E-12 cm3/molecule-sec

Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.452 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):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1972 L/kg (MCI method)

Log Koc: 3.295 (MCI method)

Koc : 823 L/kg (Kow method)

Log Koc: 2.915 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9385 days (HL = 8.68 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.126 (BCF = 133.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.127 (BAF = 134.1)

log Kow used: 3.11 (estimated)

Volatilization from Water:

Henry LC: 5.93E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.959E+016 hours (8.161E+014 days)

Half-Life from Model Lake : 2.137E+017 hours (8.903E+015 days)

Removal In Wastewater Treatment:

Total removal: 6.74 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.61 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 6.74e-008 1.19 1000

Water 8.91 1.44e+003 1000

Soil 89.9 2.88e+003 1000

Sediment 1.21 1.3e+004 0

Persistence Time: 2.86e+003 hr

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