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CAS Number: 201288-96-2
SMILES : CC(=O)CCC1C2(CC(=O)CC1(OC2)C)C
CHEM :
MOL FOR: C13 H20 O3
MOL WT : 224.30
------------------------------ 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) = 1.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000434 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0578 (Modified Grain method)
Subcooled liquid VP: 0.0021 mm Hg (25 deg C, Mod-Grain method)
: 0.28 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3015
log Kow used: 1.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18811 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.94E-011 atm-m3/mole (7.03E-006 Pa-m3/mole)
Group Method: 1.81E-012 atm-m3/mole (1.84E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.248E-008 atm-m3/mole (4.305E-003 Pa-m3/mole)
VP: 0.000434 mm Hg (source: MPBPVP)
WS: 3.02E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (KowWin est)
Log Kaw used: -8.547 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.757
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0608
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2256 (months )
Biowin4 (Primary Survey Model) : 3.1631 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5887
Biowin6 (MITI Non-Linear Model): 0.4764
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3807
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): 0.28 Pa (0.0021 mm Hg)
Log Koa (Koawin est ): 9.757
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-005
Octanol/air (Koa) model: 0.0014
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000387
Mackay model : 0.000856
Octanol/air (Koa) model: 0.101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4601 E-12 cm3/molecule-sec
Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.273 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000622 (Junge-Pankow, Mackay avg)
0.101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.19 L/kg (MCI method)
Log Koc: 1.305 (MCI method)
Koc : 78.52 L/kg (Kow method)
Log Koc: 1.895 (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 = 0.466 (BCF = 2.926 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9874 days (HL = 0.1029 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.352 (BCF = 2.25)
Log BAF Arnot-Gobas method (upper trophic) = 0.352 (BAF = 2.25)
log Kow used: 1.21 (estimated)
Volatilization from Water:
Henry LC: 6.94E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.263E+007 hours (5.265E+005 days)
Half-Life from Model Lake : 1.378E+008 hours (5.743E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.000582 12.5 1000
Water 30.2 1.44e+003 1000
Soil 69.7 2.88e+003 1000
Sediment 0.0883 1.3e+004 0
Persistence Time: 1.62e+003 hr