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CAS Number: 599-04-2
SMILES : O=C(OCC1(C)C)C1O
CHEM : 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (R)-
MOL FOR: C6 H10 O3
MOL WT : 130.14
------------------------------ 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) = -0.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000412 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0549 (Modified Grain method)
MP (exp database): 92 deg C
Subcooled liquid VP: 0.00183 mm Hg (25 deg C, Mod-Grain method)
: 0.244 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8932e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.82E-005 atm-m3/mole (2.86E+000 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: 7.055E-011 atm-m3/mole (7.148E-006 Pa-m3/mole)
VP: 0.000412 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.97 (KowWin est)
Log Kaw used: -2.938 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.968
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8346
Biowin2 (Non-Linear Model) : 0.9904
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9996 (weeks )
Biowin4 (Primary Survey Model) : 3.8649 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9304
Biowin6 (MITI Non-Linear Model): 0.9407
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5668
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): 0.244 Pa (0.00183 mm Hg)
Log Koa (Koawin est ): 1.968
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.23E-005
Octanol/air (Koa) model: 2.28E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000444
Mackay model : 0.000983
Octanol/air (Koa) model: 1.82E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.3079 E-12 cm3/molecule-sec
Half-Life = 3.233 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 38.801 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000713 (Junge-Pankow, Mackay avg)
1.82E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.231 L/kg (MCI method)
Log Koc: 0.090 (MCI method)
Koc : 0.8157 L/kg (Kow method)
Log Koc: -0.088 (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) = -2.6913 days (HL = 0.002036 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8951)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8951)
log Kow used: -0.97 (estimated)
Volatilization from Water:
Henry LC: 2.82E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 24.85 hours (1.035 days)
Half-Life from Model Lake : 366.7 hours (15.28 days)
Removal In Wastewater Treatment:
Total removal: 3.35 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 1.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.16 77.6 1000
Water 45.2 360 1000
Soil 47.6 720 1000
Sediment 0.085 3.24e+003 0
Persistence Time: 319 hr