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CAS Number: 4176-16-3


CHEM : (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]


MOL FOR: C15 H22 O1

MOL WT : 218.34

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.83

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

Boiling Pt (deg C): 305.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000696 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0928 (Modified Grain method)

Subcooled liquid VP: 0.00147 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.648

log Kow used: 4.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 23.095 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 3.56E-004 atm-m3/mole (3.61E+001 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: 7.551E-005 atm-m3/mole (7.651E+000 Pa-m3/mole)

VP: 0.000696 mm Hg (source: MPBPVP)

WS: 2.65 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.83 (KowWin est)

Log Kaw used: -1.837 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.667

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9282

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5976

Biowin6 (MITI Non-Linear Model): 0.4038

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2847

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): 0.196 Pa (0.00147 mm Hg)

Log Koa (Koawin est ): 6.667

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

Mackay model : 1.53E-005

Octanol/air (Koa) model: 1.14E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000553

Mackay model : 0.00122

Octanol/air (Koa) model: 9.12E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 168.5286 E-12 cm3/molecule-sec

Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.762 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 121.182999 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 13.618 Min

Fraction sorbed to airborne particulates (phi):

0.000888 (Junge-Pankow, Mackay avg)

9.12E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 939.2 L/kg (MCI method)

Log Koc: 2.973 (MCI method)

Koc : 2330 L/kg (Kow method)

Log Koc: 3.367 (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 = 2.852 (BCF = 711.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5379 days (HL = 34.5 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.618 (BCF = 4149)

Log BAF Arnot-Gobas method (upper trophic) = 4.017 (BAF = 1.039e+004)

log Kow used: 4.83 (estimated)

Volatilization from Water:

Henry LC: 0.000356 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.938 hours

Half-Life from Model Lake : 166.9 hours (6.952 days)

Removal In Wastewater Treatment:

Total removal: 73.39 percent

Total biodegradation: 0.60 percent

Total sludge adsorption: 69.15 percent

Total to Air: 3.64 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0183 0.198 1000

Water 12.6 900 1000

Soil 86.7 1.8e+003 1000

Sediment 0.655 8.1e+003 0

Persistence Time: 833 hr

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