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CAS Number: 582-46-7
SMILES : CC=CC1=CC(=O)C(C1O)O
CHEM :
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ 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) = 1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 308.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00161 (Modified Grain method)
Subcooled liquid VP: 4.17E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00556 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4035
log Kow used: 1.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41531 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-007 atm-m3/mole (2.06E-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: 6.083E-010 atm-m3/mole (6.164E-005 Pa-m3/mole)
VP: 1.21E-005 mm Hg (source: MPBPVP)
WS: 4.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (KowWin est)
Log Kaw used: -5.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.549
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9984
Biowin2 (Non-Linear Model) : 0.9310
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1559 (weeks )
Biowin4 (Primary Survey Model) : 3.8620 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7374
Biowin6 (MITI Non-Linear Model): 0.6820
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4885
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): 0.00556 Pa (4.17E-005 mm Hg)
Log Koa (Koawin est ): 6.549
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00054
Octanol/air (Koa) model: 8.69E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0191
Mackay model : 0.0414
Octanol/air (Koa) model: 6.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 192.3727 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.667 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi):
0.0302 (Junge-Pankow, Mackay avg)
6.95E-005 (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 : 12.91 L/kg (Kow method)
Log Koc: 1.111 (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 = 0.637 (BCF = 4.337 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2168 days (HL = 0.0607 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.470 (BCF = 2.954)
Log BAF Arnot-Gobas method (upper trophic) = 0.470 (BAF = 2.954)
log Kow used: 1.47 (estimated)
Volatilization from Water:
Henry LC: 2.04E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3565 hours (148.5 days)
Half-Life from Model Lake : 3.899E+004 hours (1625 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0667 0.502 1000
Water 40 360 1000
Soil 59.9 720 1000
Sediment 0.09 3.24e+003 0
Persistence Time: 374 hr