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CAS Number: 1619-16-5

SMILES : CC1CCC(C2=C(CC(C12)O)C)C=C(C)C(=O)O

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

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

MOL FOR: C15 H22 O3

MOL WT : 250.34

------------------------------ 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) = 3.54

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

Boiling Pt (deg C): 387.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 142.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.86E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.81E-006 (Modified Grain method)

Subcooled liquid VP: 4.36E-007 mm Hg (25 deg C, Mod-Grain method)

: 5.81E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 178.8

log Kow used: 3.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 153.04 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 : 1.05E-010 atm-m3/mole (1.06E-005 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: 5.269E-011 atm-m3/mole (5.339E-006 Pa-m3/mole)

VP: 2.86E-008 mm Hg (source: MPBPVP)

WS: 179 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.54 (KowWin est)

Log Kaw used: -8.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.907

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8598

Biowin2 (Non-Linear Model) : 0.7711

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1705 (weeks )

Biowin4 (Primary Survey Model) : 4.0016 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4261

Biowin6 (MITI Non-Linear Model): 0.0925

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6411

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): 5.81E-005 Pa (4.36E-007 mm Hg)

Log Koa (Koawin est ): 11.907

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

Mackay model : 0.0516

Octanol/air (Koa) model: 0.198

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.651

Mackay model : 0.805

Octanol/air (Koa) model: 0.941

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 158.8497 E-12 cm3/molecule-sec

Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.808 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):

0.728 (Junge-Pankow, Mackay avg)

0.941 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 110.4 L/kg (MCI method)

Log Koc: 2.043 (MCI method)

Koc : 50.39 L/kg (Kow method)

Log Koc: 1.702 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0493 days (HL = 11.2 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.534 (BCF = 342)

Log BAF Arnot-Gobas method (upper trophic) = 2.541 (BAF = 347.6)

log Kow used: 3.54 (estimated)

Volatilization from Water:

Henry LC: 1.05E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.822E+006 hours (3.676E+005 days)

Half-Life from Model Lake : 9.625E+007 hours (4.01E+006 days)

Removal In Wastewater Treatment:

Total removal: 13.97 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.78 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 0.0047 0.19 1000

Water 21.1 360 1000

Soil 78.8 720 1000

Sediment 0.132 3.24e+003 0

Persistence Time: 647 hr

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