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CAS Num: 071607-53-9
SMILES : Oc1c(C(=O)OCC=Cc2ccccc2)cccc1
CHEM :
MOL FOR: C16 H14 O3
MOL WT : 254.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 381.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.55E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.06E-005 (Modified Grain method)
Subcooled liquid VP: 5.32E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000709 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.917
log Kow used: 5.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8672 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.67E-007 atm-m3/mole (2.71E-002 Pa-m3/mole)
Group Method: 5.35E-011 atm-m3/mole (5.42E-006 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: 3.887E-008 atm-m3/mole (3.938E-003 Pa-m3/mole)
VP: 4.55E-007 mm Hg (source: MPBPVP)
WS: 3.92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.08 (KowWin est)
Log Kaw used: -4.962 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.042
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0446
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8558 (weeks )
Biowin4 (Primary Survey Model) : 3.7544 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4994
Biowin6 (MITI Non-Linear Model): 0.4224
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3269
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): 0.000709 Pa (5.32E-006 mm Hg)
Log Koa (Koawin est ): 10.042
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00423
Octanol/air (Koa) model: 0.0027
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.133
Mackay model : 0.253
Octanol/air (Koa) model: 0.178
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.6411 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 78.2411 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.817 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.640 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):
0.193 (Junge-Pankow, Mackay avg)
0.178 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.094E+004 L/kg (MCI method)
Log Koc: 4.039 (MCI method)
Koc : 6859 L/kg (Kow method)
Log Koc: 3.836 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec
Kb Half-Life at pH 8: 74.060 days
Kb Half-Life at pH 7: 2.028 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.018 (BCF = 1042 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7009 days (HL = 0.1991 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.920 (BCF = 83.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.920 (BAF = 83.17)
log Kow used: 5.08 (estimated)
Volatilization from Water:
Henry LC: 2.67E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3498 hours (145.8 days)
Half-Life from Model Lake : 3.83E+004 hours (1596 days)
Removal In Wastewater Treatment:
Total removal: 80.09 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.39 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 0.171 1.91 1000
Water 22.1 360 1000
Soil 70.6 720 1000
Sediment 7.15 3.24e+003 0
Persistence Time: 505 hr