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CAS Num: 000107-98-2
SMILES : O(CC(O)C)C
CHEM : 2-Propanol, 1-methoxy-
MOL FOR: C4 H10 O2
MOL WT : 90.12
------------------------------ 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) = -0.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 116.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.38 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 984 (Mean VP of Antoine & Grain methods)
MP (exp database): -95 deg C
BP (exp database): 119 deg C
VP (exp database): 1.25E+01 mm Hg (1.67E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.49 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: DOW CHEMICAL COMPANY (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.56E-008 atm-m3/mole (5.63E-003 Pa-m3/mole)
Group Method: 1.81E-008 atm-m3/mole (1.84E-003 Pa-m3/mole)
Exper Database: 9.20E-07 atm-m3/mole (9.32E-002 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: 8.751E-007 atm-m3/mole (8.867E-002 Pa-m3/mole)
VP: 7.38 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: -0.49 (KowWin est)
Log Kaw used: -4.425 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.935
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5160
Biowin2 (Non-Linear Model) : 0.3583
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1513 (weeks )
Biowin4 (Primary Survey Model) : 3.8374 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6062
Biowin6 (MITI Non-Linear Model): 0.7667
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4126
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): 1.67E+003 Pa (12.5 mm Hg)
Log Koa (Koawin est ): 3.935
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E-009
Octanol/air (Koa) model: 2.11E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.5E-008
Mackay model : 1.44E-007
Octanol/air (Koa) model: 1.69E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.4964 E-12 cm3/molecule-sec
Half-Life = 0.648 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.781 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.05E-007 (Junge-Pankow, Mackay avg)
1.69E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 1.419 L/kg (Kow method)
Log Koc: 0.152 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6801 days (HL = 0.02089 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9088)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9088)
log Kow used: -0.49 (estimated)
Volatilization from Water:
Henry LC: 9.2E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 605.1 hours (25.21 days)
Half-Life from Model Lake : 6681 hours (278.4 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.62 13.8 1000
Water 46.2 360 1000
Soil 52.1 720 1000
Sediment 0.0865 3.24e+003 0
Persistence Time: 354 hr