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CAS Number: 62251-98-3
SMILES : CCC1CC2C(CCC2(=O))C(=C1)C(=O)O
CHEM :
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00199 (Modified Grain method)
Subcooled liquid VP: 0.000136 mm Hg (25 deg C, Mod-Grain method)
: 0.0181 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1922
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 838.62 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 : 3.83E-010 atm-m3/mole (3.88E-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: 2.124E-009 atm-m3/mole (2.152E-004 Pa-m3/mole)
VP: 1.49E-005 mm Hg (source: MPBPVP)
WS: 1.92E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -7.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.805
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7279
Biowin2 (Non-Linear Model) : 0.5601
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0811 (weeks )
Biowin4 (Primary Survey Model) : 3.9106 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5440
Biowin6 (MITI Non-Linear Model): 0.3274
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2622
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): 0.0181 Pa (0.000136 mm Hg)
Log Koa (Koawin est ): 9.805
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000165
Octanol/air (Koa) model: 0.00157
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00594
Mackay model : 0.0131
Octanol/air (Koa) model: 0.111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.4502 E-12 cm3/molecule-sec
Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.544 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.0095 (Junge-Pankow, Mackay avg)
0.111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.55 L/kg (MCI method)
Log Koc: 1.563 (MCI method)
Koc : 28.68 L/kg (Kow method)
Log Koc: 1.458 (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) = 0.0868 days (HL = 1.221 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.050 (BCF = 11.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.050 (BAF = 11.21)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 3.83E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.206E+006 hours (9.192E+004 days)
Half-Life from Model Lake : 2.407E+007 hours (1.003E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 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 0.00724 2.15 1000
Water 23.6 360 1000
Soil 76.3 720 1000
Sediment 0.0791 3.24e+003 0
Persistence Time: 690 hr