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CAS Number:
SMILES : CC=C=C(C)C(=O)(O)
CHEM :
MOL FOR: C6 H8 O2
MOL WT : 112.13
------------------------------ 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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 29.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7945
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10647 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.09E-007 atm-m3/mole (7.19E-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: 4.048E-006 atm-m3/mole (4.102E-001 Pa-m3/mole)
VP: 0.218 mm Hg (source: MPBPVP)
WS: 7.95E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -4.538 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.318
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7669
Biowin2 (Non-Linear Model) : 0.8869
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3160 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0715 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5667
Biowin6 (MITI Non-Linear Model): 0.6202
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7902
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): 26.8 Pa (0.201 mm Hg)
Log Koa (Koawin est ): 6.318
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-007
Octanol/air (Koa) model: 5.11E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-006
Mackay model : 8.96E-006
Octanol/air (Koa) model: 4.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.5420 E-12 cm3/molecule-sec
Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.202 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.633750 E-17 cm3/molecule-sec
Half-Life = 1.808 Days (at 7E11 mol/cm3)
Half-Life = 43.399 Hrs
Fraction sorbed to airborne particulates (phi):
6.5E-006 (Junge-Pankow, Mackay avg)
4.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.796 L/kg (MCI method)
Log Koc: 0.681 (MCI method)
Koc : 13.81 L/kg (Kow method)
Log Koc: 1.140 (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) = -0.3067 days (HL = 0.4935 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.840 (BCF = 6.919)
Log BAF Arnot-Gobas method (upper trophic) = 0.840 (BAF = 6.919)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 7.09E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 875.5 hours (36.48 days)
Half-Life from Model Lake : 9640 hours (401.7 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 1.27 7.04 1000
Water 39.8 208 1000
Soil 58.9 416 1000
Sediment 0.0761 1.87e+003 0
Persistence Time: 245 hr