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CAS Number: 7747-35-5
SMILES : O(CC(N1CO2)(CC)C2)C1
CHEM : 1H,3H,5H-Oxazolo 3,4-c oxazole, 7a-ethyldihydro-
MOL FOR: C7 H13 N1 O2
MOL WT : 143.19
------------------------------ 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) = 0.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 185.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.739 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 98.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.746e+005
log Kow used: 0.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.83E-007 atm-m3/mole (6.92E-002 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: 3.717E-007 atm-m3/mole (3.766E-002 Pa-m3/mole)
VP: 0.739 mm Hg (source: MPBPVP)
WS: 3.75E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.40 (KowWin est)
Log Kaw used: -4.554 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.954
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4045
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3985 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1802 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4006
Biowin6 (MITI Non-Linear Model): 0.2957
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6211
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): 89.6 Pa (0.672 mm Hg)
Log Koa (Koawin est ): 4.954
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.35E-008
Octanol/air (Koa) model: 2.21E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.21E-006
Mackay model : 2.68E-006
Octanol/air (Koa) model: 1.77E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.1079 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.526 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.94E-006 (Junge-Pankow, Mackay avg)
1.77E-006 (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 : 7.939 L/kg (Kow method)
Log Koc: 0.900 (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) = -1.6064 days (HL = 0.02475 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.011 (BCF = 1.026)
Log BAF Arnot-Gobas method (upper trophic) = 0.011 (BAF = 1.026)
log Kow used: 0.40 (estimated)
Volatilization from Water:
Henry LC: 6.83E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1027 hours (42.79 days)
Half-Life from Model Lake : 1.13E+004 hours (471 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.236 3.05 1000
Water 43.7 900 1000
Soil 55.9 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 645 hr