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CAS Number: 81397-67-3
SMILES : CC1CCC(C2=C(CC(C12)OC(=O)C)C)C=C(C)C(=O)O
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:
Esters-acid
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