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CAS Number: 13429-07-7
SMILES : OC(COCC(OC)C)C
CHEM : 2-PROPANOL, 1-(2-METHOXYPROPOXY)-
MOL FOR: C7 H16 O3
MOL WT : 148.20
------------------------------ 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) = -0.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.60 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.148 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 19.8 (Mean VP of Antoine & Grain methods)
BP (exp database): 188.3 deg C
VP (exp database): 5.50E-01 mm Hg (7.33E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.936e+005
log Kow used: -0.35 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 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 : 1.15E-009 atm-m3/mole (1.16E-004 Pa-m3/mole)
Group Method: 9.09E-011 atm-m3/mole (9.21E-006 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: 5.847E-008 atm-m3/mole (5.924E-003 Pa-m3/mole)
VP: 0.148 mm Hg (source: MPBPVP)
WS: 4.94E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.35 (KowWin est)
Log Kaw used: -7.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.978
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1410
Biowin2 (Non-Linear Model) : 0.0079
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0143 (weeks )
Biowin4 (Primary Survey Model) : 3.7439 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4340
Biowin6 (MITI Non-Linear Model): 0.4390
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0641
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): 73.3 Pa (0.55 mm Hg)
Log Koa (Koawin est ): 6.978
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.09E-008
Octanol/air (Koa) model: 2.33E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.48E-006
Mackay model : 3.27E-006
Octanol/air (Koa) model: 0.000187
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.2273 E-12 cm3/molecule-sec
Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.358 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.38E-006 (Junge-Pankow, Mackay avg)
0.000187 (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 : 1.377 L/kg (Kow method)
Log Koc: 0.139 (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) = -1.7302 days (HL = 0.01861 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9135)
Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9135)
log Kow used: -0.35 (estimated)
Volatilization from Water:
Henry LC: 9.09E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.841E+006 hours (3.267E+005 days)
Half-Life from Model Lake : 8.554E+007 hours (3.564E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00193 6.72 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 639 hr