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CAS Number: 100884-13-7
SMILES : CC(=CCOC(=O)C=Cc1cc(c(cc1)O)O)C
CHEM :
MOL FOR: C14 H16 O4
MOL WT : 248.28
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-005 (Modified Grain method)
Subcooled liquid VP: 1.69E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000225 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 169.3
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3786.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols, Poly
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-013 atm-m3/mole (1.46E-008 Pa-m3/mole)
Group Method: 2.45E-014 atm-m3/mole (2.48E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.180E-010 atm-m3/mole (2.209E-005 Pa-m3/mole)
VP: 1.13E-007 mm Hg (source: MPBPVP)
WS: 169 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -11.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.427
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0351
Biowin2 (Non-Linear Model) : 0.9954
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9035 (weeks )
Biowin4 (Primary Survey Model) : 3.7979 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5392
Biowin6 (MITI Non-Linear Model): 0.4244
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5294
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): 0.000225 Pa (1.69E-006 mm Hg)
Log Koa (Koawin est ): 14.427
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0133
Octanol/air (Koa) model: 65.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.325
Mackay model : 0.516
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.2569 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 132.9169 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.985 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.624 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.610 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.42 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3415 L/kg (MCI method)
Log Koc: 3.533 (MCI method)
Koc : 918.8 L/kg (Kow method)
Log Koc: 2.963 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec
Kb Half-Life at pH 8: 246.821 days
Kb Half-Life at pH 7: 6.758 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.780 (BCF = 60.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7132 days (HL = 0.01935 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.921 (BCF = 8.342)
Log BAF Arnot-Gobas method (upper trophic) = 0.921 (BAF = 8.342)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 2.45E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.765E+010 hours (1.569E+009 days)
Half-Life from Model Lake : 4.108E+011 hours (1.712E+010 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 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 6.57e-007 0.474 1000
Water 15.7 360 1000
Soil 82.6 720 1000
Sediment 1.69 3.24e+003 0
Persistence Time: 794 hr