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CAS Num: 001193-11-9
SMILES : O(CC1C)C(O1)(C)C
CHEM : 1,3-DIOXOLANE, 2,2,4-TRIMETHYL-
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 121.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.34E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3763
log Kow used: 1.69 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.11e+005 mg/L (18 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17502 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.22E-005 atm-m3/mole (5.29E+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: 7.108E-004 atm-m3/mole (7.202E+001 Pa-m3/mole)
VP: 17.5 mm Hg (source: MPBPVP)
WS: 3.76E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.69 (KowWin est)
Log Kaw used: -2.671 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.361
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1864
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7130 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5072 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4705
Biowin6 (MITI Non-Linear Model): 0.3828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3319
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): 2.19E+003 Pa (16.4 mm Hg)
Log Koa (Koawin est ): 4.361
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-009
Octanol/air (Koa) model: 5.64E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.96E-008
Mackay model : 1.1E-007
Octanol/air (Koa) model: 4.51E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9200 E-12 cm3/molecule-sec
Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.603 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.97E-008 (Junge-Pankow, Mackay avg)
4.51E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.417 L/kg (MCI method)
Log Koc: 0.734 (MCI method)
Koc : 47.72 L/kg (Kow method)
Log Koc: 1.679 (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 v3.00):
Log BCF from regression-based method = 0.779 (BCF = 6.019 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8175 days (HL = 0.1522 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.705 (BCF = 5.067)
Log BAF Arnot-Gobas method (upper trophic) = 0.705 (BAF = 5.067)
log Kow used: 1.69 (estimated)
Volatilization from Water:
Henry LC: 5.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.19 hours
Half-Life from Model Lake : 234.2 hours (9.76 days)
Removal In Wastewater Treatment:
Total removal: 4.71 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 2.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.53 17.2 1000
Water 48.3 900 1000
Soil 49.1 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 432 hr