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CAS Number: 1221-43-8
SMILES : CC(=C)C(O)Cc1c(ccc2C=CC(=O)Oc12)OC
CHEM :
MOL FOR: C15 H16 O4
MOL WT : 260.29
------------------------------ 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) = 2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.18E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 9.57E-007 (Modified Grain method)
Subcooled liquid VP: 1.04E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.39E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 504.3
log Kow used: 2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 203.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.53E-011 atm-m3/mole (4.59E-006 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: 4.876E-012 atm-m3/mole (4.941E-007 Pa-m3/mole)
VP: 7.18E-009 mm Hg (source: MPBPVP)
WS: 504 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.49 (KowWin est)
Log Kaw used: -8.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.222
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1431
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7912 (weeks )
Biowin4 (Primary Survey Model) : 3.8392 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5735
Biowin6 (MITI Non-Linear Model): 0.4883
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3870
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): 1.39E-005 Pa (1.04E-007 mm Hg)
Log Koa (Koawin est ): 11.222
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.216
Octanol/air (Koa) model: 0.0409
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.887
Mackay model : 0.945
Octanol/air (Koa) model: 0.766
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.6888 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.301 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec
Half-Life = 0.347 Days (at 7E11 mol/cm3)
Half-Life = 8.335 Hrs
Fraction sorbed to airborne particulates (phi):
0.916 (Junge-Pankow, Mackay avg)
0.766 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 102.4 L/kg (MCI method)
Log Koc: 2.010 (MCI method)
Koc : 76.08 L/kg (Kow method)
Log Koc: 1.881 (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 = 1.052 (BCF = 11.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1932 days (HL = 0.06409 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.133 (BCF = 13.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.133 (BAF = 13.58)
log Kow used: 2.49 (estimated)
Volatilization from Water:
Henry LC: 4.53E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.085E+007 hours (8.688E+005 days)
Half-Life from Model Lake : 2.275E+008 hours (9.478E+006 days)
Removal In Wastewater Treatment:
Total removal: 3.07 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.97 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 0.00801 1.98 1000
Water 19.6 360 1000
Soil 80.3 720 1000
Sediment 0.117 3.24e+003 0
Persistence Time: 727 hr