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CAS Number: 94930-81-1
SMILES : CC(=O)OCC=Cc1cc(c(cc1)O)OC
CHEM :
MOL FOR: C12 H14 O4
MOL WT : 222.24
------------------------------ 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) = 2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 332.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.84E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00245 (Modified Grain method)
Subcooled liquid VP: 0.000101 mm Hg (25 deg C, Mod-Grain method)
: 0.0134 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 449
log Kow used: 2.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3099.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.35E-011 atm-m3/mole (6.43E-006 Pa-m3/mole)
Group Method: 2.81E-010 atm-m3/mole (2.85E-005 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: 1.198E-008 atm-m3/mole (1.214E-003 Pa-m3/mole)
VP: 1.84E-005 mm Hg (source: MPBPVP)
WS: 449 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (KowWin est)
Log Kaw used: -8.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.776
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0636
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8465 (weeks )
Biowin4 (Primary Survey Model) : 3.8729 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7414
Biowin6 (MITI Non-Linear Model): 0.7778
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7002
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): 0.0135 Pa (0.000101 mm Hg)
Log Koa (Koawin est ): 10.776
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000223
Octanol/air (Koa) model: 0.0147
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00798
Mackay model : 0.0175
Octanol/air (Koa) model: 0.54
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.0093 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 93.6093 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.492 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.371 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0127 (Junge-Pankow, Mackay avg)
0.54 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 319.7 L/kg (MCI method)
Log Koc: 2.505 (MCI method)
Koc : 196.6 L/kg (Kow method)
Log Koc: 2.294 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.114 (BCF = 13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6522 days (HL = 0.02227 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.716 (BCF = 5.2)
Log BAF Arnot-Gobas method (upper trophic) = 0.716 (BAF = 5.2)
log Kow used: 2.19 (estimated)
Volatilization from Water:
Henry LC: 2.81E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.106E+006 hours (1.294E+005 days)
Half-Life from Model Lake : 3.389E+007 hours (1.412E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.37 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 0.00487 1.71 1000
Water 17.4 360 1000
Soil 82.4 720 1000
Sediment 0.238 3.24e+003 0
Persistence Time: 757 hr