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CAS Number: 87068-69-7
SMILES : O=C1OC(C(=C1O)C)C
CHEM :
MOL FOR: C6 H8 O3
MOL WT : 128.13
------------------------------ 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) = -0.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 288.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000192 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0256 (Modified Grain method)
Subcooled liquid VP: 0.00028 mm Hg (25 deg C, Mod-Grain method)
: 0.0373 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.228e+005
log Kow used: -0.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10773 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-004 atm-m3/mole (1.26E+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: 1.453E-010 atm-m3/mole (1.472E-005 Pa-m3/mole)
VP: 0.000192 mm Hg (source: MPBPVP)
WS: 2.23E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.44 (KowWin est)
Log Kaw used: -2.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.855
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0195
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2162 (weeks )
Biowin4 (Primary Survey Model) : 4.0213 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8491
Biowin6 (MITI Non-Linear Model): 0.8990
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0210
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): 0.0373 Pa (0.00028 mm Hg)
Log Koa (Koawin est ): 1.855
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.04E-005
Octanol/air (Koa) model: 1.76E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00289
Mackay model : 0.00639
Octanol/air (Koa) model: 1.41E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.9298 E-12 cm3/molecule-sec
Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.136 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):
0.00464 (Junge-Pankow, Mackay avg)
1.41E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.367 L/kg (MCI method)
Log Koc: 0.136 (MCI method)
Koc : 1.602 L/kg (Kow method)
Log Koc: 0.205 (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) = -2.3206 days (HL = 0.00478 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9)
log Kow used: -0.44 (estimated)
Volatilization from Water:
Henry LC: 0.000124 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.5 hours
Half-Life from Model Lake : 165.8 hours (6.909 days)
Removal In Wastewater Treatment:
Total removal: 7.65 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.67 percent
Total to Air: 5.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.916 2.33 1000
Water 51.8 360 1000
Soil 47.2 720 1000
Sediment 0.0977 3.24e+003 0
Persistence Time: 209 hr