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CAS Number: 3569-10-6


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

-2-methylprop-2-enoic acid

MOL FOR: C15 H22 O2

MOL WT : 234.34

------------------------------ 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) = 5.08

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

Boiling Pt (deg C): 350.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 111.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.75E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00233 (Modified Grain method)

Subcooled liquid VP: 0.000125 mm Hg (25 deg C, Mod-Grain method)

: 0.0167 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.284

log Kow used: 5.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.6569 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 2.87E-006 atm-m3/mole (2.91E-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: 1.643E-006 atm-m3/mole (1.665E-001 Pa-m3/mole)

VP: 1.75E-005 mm Hg (source: MPBPVP)

WS: 3.28 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.08 (KowWin est)

Log Kaw used: -3.931 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.011

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7087

Biowin2 (Non-Linear Model) : 0.5803

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0459 (weeks )

Biowin4 (Primary Survey Model) : 3.8952 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3198

Biowin6 (MITI Non-Linear Model): 0.0787

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3489

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): 0.0167 Pa (0.000125 mm Hg)

Log Koa (Koawin est ): 9.011

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

Mackay model : 0.00018

Octanol/air (Koa) model: 0.000252

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00646

Mackay model : 0.0142

Octanol/air (Koa) model: 0.0197

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 153.0396 E-12 cm3/molecule-sec

Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.839 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 127.393753 E-17 cm3/molecule-sec

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

Half-Life = 12.954 Min

Fraction sorbed to airborne particulates (phi):

0.0103 (Junge-Pankow, Mackay avg)

0.0197 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1402 L/kg (MCI method)

Log Koc: 3.147 (MCI method)

Koc : 923.9 L/kg (Kow method)

Log Koc: 2.966 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7083 days (HL = 51.09 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.801 (BCF = 6322)

Log BAF Arnot-Gobas method (upper trophic) = 4.507 (BAF = 3.211e+004)

log Kow used: 5.08 (estimated)

Volatilization from Water:

Henry LC: 2.87E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 313.8 hours (13.08 days)

Half-Life from Model Lake : 3552 hours (148 days)

Removal In Wastewater Treatment:

Total removal: 80.09 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 79.38 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0201 0.191 1000

Water 24.5 360 1000

Soil 74.3 720 1000

Sediment 1.16 3.24e+003 0

Persistence Time: 462 hr

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