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CAS Number: 22170-12-3
SMILES : C1CC(OC1)C=O
CHEM :
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = -0.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 146.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 773 (Mean VP of Antoine & Grain methods)
BP (exp database): 142 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.524e+005
log Kow used: -0.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.50E-007 atm-m3/mole (5.57E-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: 5.014E-006 atm-m3/mole (5.080E-001 Pa-m3/mole)
VP: 5.8 mm Hg (source: MPBPVP)
WS: 1.52E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.14 (KowWin est)
Log Kaw used: -4.648 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.508
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6372
Biowin2 (Non-Linear Model) : 0.9952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9916 (weeks )
Biowin4 (Primary Survey Model) : 3.8902 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8988
Biowin6 (MITI Non-Linear Model): 0.9454
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3808
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): 711 Pa (5.33 mm Hg)
Log Koa (Koawin est ): 4.508
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.22E-009
Octanol/air (Koa) model: 7.91E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.52E-007
Mackay model : 3.38E-007
Octanol/air (Koa) model: 6.33E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.6725 E-12 cm3/molecule-sec
Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.407 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.45E-007 (Junge-Pankow, Mackay avg)
6.33E-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 : 3.371 L/kg (Kow method)
Log Koc: 0.528 (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) = -1.3107 days (HL = 0.0489 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.9447)
Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.9447)
log Kow used: -0.14 (estimated)
Volatilization from Water:
Henry LC: 5.5E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1066 hours (44.42 days)
Half-Life from Model Lake : 1.171E+004 hours (488.1 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.88 6.81 1000
Water 46.5 360 1000
Soil 52.5 720 1000
Sediment 0.087 3.24e+003 0
Persistence Time: 351 hr