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CAS Number: 111261-12-2
SMILES : CC(=CCC12C(O1)C(=O)c3c(ccc(c3C2(=O))O)O)C
CHEM :
MOL FOR: C15 H14 O5
MOL WT : 274.28
------------------------------ 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) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 437.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.1E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08E-007 (Modified Grain method)
Subcooled liquid VP: 3.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.88E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 57.73
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.499e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Phenols, Poly
Hydroquinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-011 atm-m3/mole (3.61E-006 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: 5.064E-012 atm-m3/mole (5.131E-007 Pa-m3/mole)
VP: 8.1E-010 mm Hg (source: MPBPVP)
WS: 57.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -8.836 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.416
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3310
Biowin2 (Non-Linear Model) : 0.0059
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4401 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3238 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4145
Biowin6 (MITI Non-Linear Model): 0.1360
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7358
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): 4.88E-006 Pa (3.66E-008 mm Hg)
Log Koa (Koawin est ): 12.416
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.615
Octanol/air (Koa) model: 0.64
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.957
Mackay model : 0.98
Octanol/air (Koa) model: 0.981
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.6027 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.276 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.968 (Junge-Pankow, Mackay avg)
0.981 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2925 L/kg (MCI method)
Log Koc: 3.466 (MCI method)
Koc : 1.117E+004 L/kg (Kow method)
Log Koc: 4.048 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 5.823E-010 L/mol-sec
Ka Half-Life at pH 7: 3.772E+008 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.443 (BCF = 27.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5394 days (HL = 0.02888 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.57)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 3.57E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.716E+007 hours (1.132E+006 days)
Half-Life from Model Lake : 2.963E+008 hours (1.235E+007 days)
Removal In Wastewater Treatment:
Total removal: 14.98 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.78 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 0.00589 0.511 1000
Water 12.8 900 1000
Soil 85.1 1.8e+003 1000
Sediment 2.14 8.1e+003 0
Persistence Time: 1.57e+003 hr