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CAS Number: 2065-00-1
SMILES : O=C1C=C(O)C(C)(C)C(O)=C1
CHEM :
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ 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) = 0.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.57E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.14E-005 (Modified Grain method)
MP (exp database): 214.5 deg C
Subcooled liquid VP: 8.93E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00119 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.769e+004
log Kow used: 0.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 740.03 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-009 atm-m3/mole (1.69E-004 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: 6.278E-013 atm-m3/mole (6.362E-008 Pa-m3/mole)
VP: 8.57E-008 mm Hg (source: MPBPVP)
WS: 2.77E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.49 (KowWin est)
Log Kaw used: -7.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.656
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8145
Biowin2 (Non-Linear Model) : 0.7066
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9438 (weeks )
Biowin4 (Primary Survey Model) : 3.7086 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7743
Biowin6 (MITI Non-Linear Model): 0.8040
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0693
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): 0.00119 Pa (8.93E-006 mm Hg)
Log Koa (Koawin est ): 7.656
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00252
Octanol/air (Koa) model: 1.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0834
Mackay model : 0.168
Octanol/air (Koa) model: 0.000889
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.4446 E-12 cm3/molecule-sec
Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.089 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
Half-Life = 3.274 Days (at 7E11 mol/cm3)
Half-Life = 78.583 Hrs
Fraction sorbed to airborne particulates (phi):
0.126 (Junge-Pankow, Mackay avg)
0.000889 (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 : 3.705 L/kg (Kow method)
Log Koc: 0.569 (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) = -1.6952 days (HL = 0.02017 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.016 (BCF = 1.038)
Log BAF Arnot-Gobas method (upper trophic) = 0.016 (BAF = 1.038)
log Kow used: 0.49 (estimated)
Volatilization from Water:
Henry LC: 1.67E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.353E+005 hours (1.814E+004 days)
Half-Life from Model Lake : 4.749E+006 hours (1.979E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0778 3.97 1000
Water 32 360 1000
Soil 67.9 720 1000
Sediment 0.072 3.24e+003 0
Persistence Time: 577 hr