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CAS Number: 135594-81-9
SMILES : CC12CCC(CC1C(=C)C=CC2O)C(=C)C(=O)O
CHEM :
MOL FOR: C15 H20 O3
MOL WT : 248.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.96E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.95E-006 (Modified Grain method)
Subcooled liquid VP: 8.75E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000117 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 247.1
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65.653 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.58E-011 atm-m3/mole (4.64E-006 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: 7.881E-011 atm-m3/mole (7.985E-006 Pa-m3/mole)
VP: 5.96E-008 mm Hg (source: MPBPVP)
WS: 247 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -8.728 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.118
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6768
Biowin2 (Non-Linear Model) : 0.3823
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9629 (weeks )
Biowin4 (Primary Survey Model) : 3.8510 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5174
Biowin6 (MITI Non-Linear Model): 0.1689
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0590
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000117 Pa (8.75E-007 mm Hg)
Log Koa (Koawin est ): 12.118
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0257
Octanol/air (Koa) model: 0.322
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.482
Mackay model : 0.673
Octanol/air (Koa) model: 0.963
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 179.2782 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.716 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 19.137501 E-17 cm3/molecule-sec
Half-Life = 0.060 Days (at 7E11 mol/cm3)
Half-Life = 1.437 Hrs
Fraction sorbed to airborne particulates (phi):
0.577 (Junge-Pankow, Mackay avg)
0.963 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 103.4 L/kg (MCI method)
Log Koc: 2.015 (MCI method)
Koc : 41.63 L/kg (Kow method)
Log Koc: 1.619 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7009 days (HL = 5.022 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.366 (BCF = 232.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.367 (BAF = 232.9)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 4.58E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.014E+007 hours (8.393E+005 days)
Half-Life from Model Lake : 2.198E+008 hours (9.157E+006 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 0.00171 0.717 1000
Water 19.5 360 1000
Soil 80.4 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 735 hr