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CAS Number: 39251-97-3
SMILES : o1c(C(=O)Oc2c(OC)cccc2)ccc1
CHEM :
MOL FOR: C12 H10 O4
MOL WT : 218.21
------------------------------ 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) = 2.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 308.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000366 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0488 (Modified Grain method)
Subcooled liquid VP: 0.00126 mm Hg (25 deg C, Mod-Grain method)
: 0.168 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 423.3
log Kow used: 2.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 364.11 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.57E-007 atm-m3/mole (7.67E-002 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: 2.483E-007 atm-m3/mole (2.515E-002 Pa-m3/mole)
VP: 0.000366 mm Hg (source: MPBPVP)
WS: 423 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (KowWin est)
Log Kaw used: -4.509 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.759
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9498
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7990 (weeks )
Biowin4 (Primary Survey Model) : 3.8390 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6599
Biowin6 (MITI Non-Linear Model): 0.7017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4384
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): 0.168 Pa (0.00126 mm Hg)
Log Koa (Koawin est ): 6.759
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E-005
Octanol/air (Koa) model: 1.41E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000645
Mackay model : 0.00143
Octanol/air (Koa) model: 0.000113
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.5440 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.397 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00104 (Junge-Pankow, Mackay avg)
0.000113 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 494.9 L/kg (MCI method)
Log Koc: 2.695 (MCI method)
Koc : 144.5 L/kg (Kow method)
Log Koc: 2.160 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.069E+000 L/mol-sec
Kb Half-Life at pH 8: 7.502 days
Kb Half-Life at pH 7: 75.021 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.150 (BCF = 14.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9108 days (HL = 0.1228 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.114 (BCF = 12.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.114 (BAF = 12.99)
log Kow used: 2.25 (estimated)
Volatilization from Water:
Henry LC: 7.57E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1144 hours (47.67 days)
Half-Life from Model Lake : 1.26E+004 hours (525.2 days)
Removal In Wastewater Treatment:
Total removal: 2.60 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.45 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.455 4.8 1000
Water 25 360 1000
Soil 74 720 1000
Sediment 0.488 3.24e+003 0
Persistence Time: 465 hr