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CAS Number: 94089-23-3
SMILES : CC1COC(O1)(C)C(C)O
CHEM : 1-(2,4-dimethyl-1,3-dioxolan-2-yl)ethanol
MOL FOR: C7 H14 O3
MOL WT : 146.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0592 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.89 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.121e+004
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6041e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-009 atm-m3/mole (2.57E-004 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: 1.016E-006 atm-m3/mole (1.029E-001 Pa-m3/mole)
VP: 0.0592 mm Hg (source: MPBPVP)
WS: 1.12E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -6.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.575
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0420
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8066 (weeks )
Biowin4 (Primary Survey Model) : 3.5934 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4917
Biowin6 (MITI Non-Linear Model): 0.3917
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3650
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): 7.11 Pa (0.0533 mm Hg)
Log Koa (Koawin est ): 8.575
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.22E-007
Octanol/air (Koa) model: 9.23E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.52E-005
Mackay model : 3.38E-005
Octanol/air (Koa) model: 0.00733
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.5163 E-12 cm3/molecule-sec
Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.332 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.45E-005 (Junge-Pankow, Mackay avg)
0.00733 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 16.29 L/kg (Kow method)
Log Koc: 1.212 (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 = 0.715 (BCF = 5.192 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1771 days (HL = 0.06651 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.559 (BCF = 3.621)
Log BAF Arnot-Gobas method (upper trophic) = 0.559 (BAF = 3.621)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 2.53E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.798E+005 hours (1.166E+004 days)
Half-Life from Model Lake : 3.053E+006 hours (1.272E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.0504 6.66 1000
Water 31.1 360 1000
Soil 68.8 720 1000
Sediment 0.0701 3.24e+003 0
Persistence Time: 614 hr