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CAS Number: 98644-24-7
SMILES : CC(=C1CC2C(CCC2(C)O)C(CC1(=O))(C)O)C
CHEM :
MOL FOR: C15 H24 O3
MOL WT : 252.36
------------------------------ 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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 365.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.2E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 9.6E-006 (Modified Grain method)
Subcooled liquid VP: 8.73E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000116 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 210.9
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2598.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.52E-010 atm-m3/mole (2.56E-005 Pa-m3/mole)
Group Method: 6.89E-015 atm-m3/mole (6.99E-010 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: 1.134E-010 atm-m3/mole (1.149E-005 Pa-m3/mole)
VP: 7.2E-008 mm Hg (source: MPBPVP)
WS: 211 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -7.987 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.367
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2664
Biowin2 (Non-Linear Model) : 0.0113
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1948 (months )
Biowin4 (Primary Survey Model) : 3.1545 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3198
Biowin6 (MITI Non-Linear Model): 0.0860
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9437
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): 0.000116 Pa (8.73E-007 mm Hg)
Log Koa (Koawin est ): 10.367
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0258
Octanol/air (Koa) model: 0.00571
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.482
Mackay model : 0.673
Octanol/air (Koa) model: 0.314
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.3706 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.049 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
0.578 (Junge-Pankow, Mackay avg)
0.314 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.11 L/kg (MCI method)
Log Koc: 1.083 (MCI method)
Koc : 41.14 L/kg (Kow method)
Log Koc: 1.614 (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 = 1.241 (BCF = 17.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1898 days (HL = 0.6459 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.376 (BCF = 23.79)
Log BAF Arnot-Gobas method (upper trophic) = 1.376 (BAF = 23.79)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 2.52E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.691E+006 hours (1.538E+005 days)
Half-Life from Model Lake : 4.026E+007 hours (1.678E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.70 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 0.00402 0.45 1000
Water 36.4 1.44e+003 1000
Soil 63.5 2.88e+003 1000
Sediment 0.092 1.3e+004 0
Persistence Time: 1.33e+003 hr