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CAS Number: 115610-29-2
SMILES : O=C(OCCc1ccccc1)C=Cc2cc(O)c(O)cc2
CHEM :
MOL FOR: C17 H16 O4
MOL WT : 284.31
------------------------------ 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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.04E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.72E-007 (Modified Grain method)
Subcooled liquid VP: 7.02E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.35E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 48.91
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 178.86 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.80E-015 atm-m3/mole (4.87E-010 Pa-m3/mole)
Group Method: 3.46E-016 atm-m3/mole (3.50E-011 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: 1.560E-011 atm-m3/mole (1.581E-006 Pa-m3/mole)
VP: 2.04E-009 mm Hg (source: MPBPVP)
WS: 48.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -12.707 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.307
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2008
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7710 (weeks )
Biowin4 (Primary Survey Model) : 3.6822 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4103
Biowin6 (MITI Non-Linear Model): 0.2817
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3813
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.36E-006 Pa (7.02E-008 mm Hg)
Log Koa (Koawin est ): 16.307
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.321
Octanol/air (Koa) model: 4.98E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.92
Mackay model : 0.962
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.4225 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 52.0825 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.464 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.941 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.51E+004 L/kg (MCI method)
Log Koc: 4.400 (MCI method)
Koc : 1529 L/kg (Kow method)
Log Koc: 3.184 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.397E-002 L/mol-sec
Kb Half-Life at pH 8: 1.572 years
Kb Half-Life at pH 7: 15.721 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.039 (BCF = 109.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1313 days (HL = 0.007391 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.819 (BCF = 6.596)
Log BAF Arnot-Gobas method (upper trophic) = 0.819 (BAF = 6.596)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 3.46E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.853E+012 hours (1.189E+011 days)
Half-Life from Model Lake : 3.113E+013 hours (1.297E+012 days)
Removal In Wastewater Treatment:
Total removal: 15.51 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.31 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 8.78e-008 4.33 1000
Water 13.8 360 1000
Soil 76.3 720 1000
Sediment 9.93 3.24e+003 0
Persistence Time: 862 hr