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CAS Number: 59000-87-2
SMILES : Cc1cc(c(o1)C)C(=C2C(=C(C)C)C(=O)OC2(=O))C
CHEM :
MOL FOR: C15 H16 O4
MOL WT : 260.29
------------------------------ 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) = 5.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 354.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0023 (Modified Grain method)
Subcooled liquid VP: 0.000103 mm Hg (25 deg C, Mod-Grain method)
: 0.0138 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7045
log Kow used: 5.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 145.36 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-006 atm-m3/mole (1.05E-001 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: 8.362E-006 atm-m3/mole (8.472E-001 Pa-m3/mole)
VP: 1.72E-005 mm Hg (source: MPBPVP)
WS: 0.705 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.23 (KowWin est)
Log Kaw used: -4.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.601
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7330
Biowin2 (Non-Linear Model) : 0.6146
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4743 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3351 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0301
Biowin6 (MITI Non-Linear Model): 0.0148
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2416
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): 0.0137 Pa (0.000103 mm Hg)
Log Koa (Koawin est ): 9.601
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000218
Octanol/air (Koa) model: 0.000979
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00783
Mackay model : 0.0172
Octanol/air (Koa) model: 0.0727
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 165.4077 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.776 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2669.354980 E-17 cm3/molecule-sec
Half-Life = 0.000 Days (at 7E11 mol/cm3)
Half-Life = 0.618 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0125 (Junge-Pankow, Mackay avg)
0.0727 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 97.85 L/kg (MCI method)
Log Koc: 1.991 (MCI method)
Koc : 2288 L/kg (Kow method)
Log Koc: 3.359 (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 = 3.119 (BCF = 1317 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2301 days (HL = 1.699 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.820 (BCF = 660.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.831 (BAF = 677.7)
log Kow used: 5.23 (estimated)
Volatilization from Water:
Henry LC: 1.04E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 909.9 hours (37.91 days)
Half-Life from Model Lake : 1.006E+004 hours (419.2 days)
Removal In Wastewater Treatment:
Total removal: 83.77 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.05 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000577 0.0102 1000
Water 24.9 900 1000
Soil 74.9 1.8e+003 1000
Sediment 0.164 8.1e+003 0
Persistence Time: 892 hr