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CAS Number: 61133-60-6
SMILES : CC1=C(C(=N)CC1)O
CHEM :
MOL FOR: C6 H9 N1 O1
MOL WT : 111.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00241 (Modified Grain method)
VP (Pa, 25 deg C) : 0.321 (Modified Grain method)
Subcooled liquid VP: 0.00393 mm Hg (25 deg C, Mod-Grain method)
: 0.524 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6719
log Kow used: 1.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 339.88 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-006 atm-m3/mole (1.23E-001 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: 5.245E-008 atm-m3/mole (5.315E-003 Pa-m3/mole)
VP: 0.00241 mm Hg (source: MPBPVP)
WS: 6.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.41 (KowWin est)
Log Kaw used: -4.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.716
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8534
Biowin2 (Non-Linear Model) : 0.9275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1135 (weeks )
Biowin4 (Primary Survey Model) : 3.8168 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5825
Biowin6 (MITI Non-Linear Model): 0.6929
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6492
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): 0.524 Pa (0.00393 mm Hg)
Log Koa (Koawin est ): 5.716
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.73E-006
Octanol/air (Koa) model: 1.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000207
Mackay model : 0.000458
Octanol/air (Koa) model: 1.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.9156 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.147 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.000332 (Junge-Pankow, Mackay avg)
1.02E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.54 L/kg (MCI method)
Log Koc: 1.219 (MCI method)
Koc : 19.66 L/kg (Kow method)
Log Koc: 1.294 (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 = 0.598 (BCF = 3.966 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0122 days (HL = 0.09723 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.474 (BCF = 2.978)
Log BAF Arnot-Gobas method (upper trophic) = 0.474 (BAF = 2.978)
log Kow used: 1.41 (estimated)
Volatilization from Water:
Henry LC: 1.21E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 511.2 hours (21.3 days)
Half-Life from Model Lake : 5665 hours (236 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.184 1.42 1000
Water 37.2 360 1000
Soil 62.5 720 1000
Sediment 0.0941 3.24e+003 0
Persistence Time: 384 hr