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CAS Number: 116408-80-1
SMILES : CC1=Cc2cc3c(cco3)c(c2C(=O)O1)OC
CHEM :
MOL FOR: C13 H10 O4
MOL WT : 230.22
------------------------------ 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) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 383.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.86E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000248 (Modified Grain method)
Subcooled liquid VP: 2.13E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00284 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 96.4
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 62.745 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.24E-007 atm-m3/mole (4.29E-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: 5.845E-009 atm-m3/mole (5.922E-004 Pa-m3/mole)
VP: 1.86E-006 mm Hg (source: MPBPVP)
WS: 96.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (KowWin est)
Log Kaw used: -4.761 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.691
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9440
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7725 (weeks )
Biowin4 (Primary Survey Model) : 3.8217 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5979
Biowin6 (MITI Non-Linear Model): 0.5190
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6670
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): 0.00284 Pa (2.13E-005 mm Hg)
Log Koa (Koawin est ): 7.691
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00106
Octanol/air (Koa) model: 1.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0368
Mackay model : 0.0779
Octanol/air (Koa) model: 0.000963
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 155.0052 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.828 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.0573 (Junge-Pankow, Mackay avg)
0.000963 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 794 L/kg (MCI method)
Log Koc: 2.900 (MCI method)
Koc : 343.6 L/kg (Kow method)
Log Koc: 2.536 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.597 (BCF = 39.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9574 days (HL = 0.1103 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.471 (BCF = 29.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.471 (BAF = 29.59)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 4.24E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2097 hours (87.36 days)
Half-Life from Model Lake : 2.3E+004 hours (958.4 days)
Removal In Wastewater Treatment:
Total removal: 5.16 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.02 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0927 0.909 1000
Water 24.9 360 1000
Soil 74.3 720 1000
Sediment 0.722 3.24e+003 0
Persistence Time: 463 hr