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CAS Number: 81397-67-3


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

-1H-inden-4-yl]-2-methylprop-2-enoic acid

MOL FOR: C17 H24 O4

MOL WT : 292.38

------------------------------ 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) = 4.55

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

Boiling Pt (deg C): 396.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 147.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.65E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.53E-005 (Modified Grain method)

Subcooled liquid VP: 9.85E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00131 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.416

log Kow used: 4.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.0439 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.84E-009 atm-m3/mole (6.93E-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: 4.922E-008 atm-m3/mole (4.987E-003 Pa-m3/mole)

VP: 5.65E-007 mm Hg (source: MPBPVP)

WS: 4.42 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.55 (KowWin est)

Log Kaw used: -6.553 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.103

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8552

Biowin2 (Non-Linear Model) : 0.9729

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0579 (weeks )

Biowin4 (Primary Survey Model) : 4.0404 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4840

Biowin6 (MITI Non-Linear Model): 0.1155

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6007

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): 0.00131 Pa (9.85E-006 mm Hg)

Log Koa (Koawin est ): 11.103

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

Mackay model : 0.00228

Octanol/air (Koa) model: 0.0311

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0762

Mackay model : 0.155

Octanol/air (Koa) model: 0.713

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 155.1829 E-12 cm3/molecule-sec

Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.827 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):

0.115 (Junge-Pankow, Mackay avg)

0.713 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 617.4 L/kg (MCI method)

Log Koc: 2.791 (MCI method)

Koc : 404.5 L/kg (Kow method)

Log Koc: 2.607 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec

Kb Half-Life at pH 8: 7.829 years

Kb Half-Life at pH 7: 78.287 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7966 days (HL = 6.261 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.171 (BCF = 1482)

Log BAF Arnot-Gobas method (upper trophic) = 3.196 (BAF = 1571)

log Kow used: 4.55 (estimated)

Volatilization from Water:

Henry LC: 6.84E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.464E+005 hours (6099 days)

Half-Life from Model Lake : 1.597E+006 hours (6.654E+004 days)

Removal In Wastewater Treatment:

Total removal: 58.63 percent

Total biodegradation: 0.54 percent

Total sludge adsorption: 58.09 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 0.0173 0.191 1000

Water 24.1 360 1000

Soil 75.4 720 1000

Sediment 0.563 3.24e+003 0

Persistence Time: 485 hr

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