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CAS Number: 3569-10-6
SMILES : CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O
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