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CAS Number: 24211-30-1
SMILES : c12OC(c3ccc(O)cc3)CC(=O)c1c(O)c(C)c(O)c2C
CHEM :
MOL FOR: C17 H16 O5
MOL WT : 300.31
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 483.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.9E-009 (Modified Grain method)
Subcooled liquid VP: 1.74E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.33E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 31.71
log Kow used: 3.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 242.03 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-017 atm-m3/mole (3.62E-012 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: 2.704E-013 atm-m3/mole (2.740E-008 Pa-m3/mole)
VP: 2.17E-011 mm Hg (source: MPBPVP)
WS: 31.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.71 (KowWin est)
Log Kaw used: -14.836 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.546
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2001
Biowin2 (Non-Linear Model) : 0.9881
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4744 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4514 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4501
Biowin6 (MITI Non-Linear Model): 0.2832
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3478
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): 2.32E-007 Pa (1.74E-009 mm Hg)
Log Koa (Koawin est ): 18.546
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 12.9
Octanol/air (Koa) model: 8.63E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 247.7062 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.518 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8350 L/kg (MCI method)
Log Koc: 3.922 (MCI method)
Koc : 5361 L/kg (Kow method)
Log Koc: 3.729 (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 = 1.528 (BCF = 33.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3127 days (HL = 0.004867 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.822 (BCF = 6.644)
Log BAF Arnot-Gobas method (upper trophic) = 0.822 (BAF = 6.644)
log Kow used: 3.71 (estimated)
Volatilization from Water:
Henry LC: 3.57E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.842E+013 hours (1.184E+012 days)
Half-Life from Model Lake : 3.1E+014 hours (1.292E+013 days)
Removal In Wastewater Treatment:
Total removal: 18.76 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.53 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 1.73e-007 1.04 1000
Water 10.4 900 1000
Soil 84.5 1.8e+003 1000
Sediment 5.06 8.1e+003 0
Persistence Time: 1.94e+003 hr