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CAS Number: 59742-39-1


CHEM : 3,3a,6-trimethyl-1-propan-2-yl-1,2,3,4-tetrahydroindene

MOL FOR: C15 H24

MOL WT : 204.36

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 6.15

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

Boiling Pt (deg C): 248.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0368 (Modified Grain method)

VP (Pa, 25 deg C) : 4.91 (Modified Grain method)

Subcooled liquid VP: 0.047 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.06758

log Kow used: 6.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.46802 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.64E-001 atm-m3/mole (6.73E+004 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: 1.464E-001 atm-m3/mole (1.484E+004 Pa-m3/mole)

VP: 0.0368 mm Hg (source: MPBPVP)

WS: 0.0676 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.15 (KowWin est)

Log Kaw used: 1.434 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.716

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4663

Biowin2 (Non-Linear Model) : 0.1657

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3995 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1999

Biowin6 (MITI Non-Linear Model): 0.0626

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3700

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.7712

BioHC Half-Life (days) : 59.0523

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 6.27 Pa (0.047 mm Hg)

Log Koa (Koawin est ): 4.716

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

Mackay model : 4.79E-007

Octanol/air (Koa) model: 1.28E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.73E-005

Mackay model : 3.83E-005

Octanol/air (Koa) model: 1.02E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 269.0013 E-12 cm3/molecule-sec

Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.629 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec

Half-Life = 0.005 Days (at 7E11 mol/cm3)

Half-Life = 7.419 Min

Fraction sorbed to airborne particulates (phi):

2.78E-005 (Junge-Pankow, Mackay avg)

1.02E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.667E+004 L/kg (MCI method)

Log Koc: 4.222 (MCI method)

Koc : 2.174E+005 L/kg (Kow method)

Log Koc: 5.337 (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 v3.00):

Log BCF from regression-based method = 3.725 (BCF = 5304 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6279 days (HL = 42.45 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.923 (BCF = 8377)

Log BAF Arnot-Gobas method (upper trophic) = 5.519 (BAF = 3.302e+005)

log Kow used: 6.15 (estimated)

Volatilization from Water:

Henry LC: 0.664 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.46 hours

Half-Life from Model Lake : 135.8 hours (5.658 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.23 percent

Total biodegradation: 0.24 percent

Total sludge adsorption: 62.35 percent

Total to Air: 36.64 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0655 0.109 1000

Water 40.2 900 1000

Soil 23.6 1.8e+003 1000

Sediment 36.2 8.1e+003 0

Persistence Time: 200 hr

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