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CAS Number: 53279-35-9
SMILES : C1Oc2c(O1)cc(cc2)c3cc4c(o3)ccc(c4)CCCO
CHEM :
MOL FOR: C18 H16 O4
MOL WT : 296.33
------------------------------ 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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.92E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.89E-009 (Modified Grain method)
Subcooled liquid VP: 3.02E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.02E-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): 6.885
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.44473 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.33E-012 atm-m3/mole (3.38E-007 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: 3.353E-012 atm-m3/mole (3.397E-007 Pa-m3/mole)
VP: 5.92E-011 mm Hg (source: MPBPVP)
WS: 6.88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: -9.866 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.296
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0837
Biowin2 (Non-Linear Model) : 0.9933
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5132 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6354 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5026
Biowin6 (MITI Non-Linear Model): 0.3618
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4670
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): 4.03E-007 Pa (3.02E-009 mm Hg)
Log Koa (Koawin est ): 14.296
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.45
Octanol/air (Koa) model: 48.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.5253 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.131 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3714 L/kg (MCI method)
Log Koc: 3.570 (MCI method)
Koc : 1191 L/kg (Kow method)
Log Koc: 3.076 (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 = 2.334 (BCF = 215.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1503 days (HL = 0.7075 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.432 (BCF = 270.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.432 (BAF = 270.3)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 3.33E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.027E+008 hours (1.261E+007 days)
Half-Life from Model Lake : 3.302E+009 hours (1.376E+008 days)
Removal In Wastewater Treatment:
Total removal: 52.30 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.80 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 0.00809 2.26 1000
Water 11.5 900 1000
Soil 86 1.8e+003 1000
Sediment 2.46 8.1e+003 0
Persistence Time: 1.78e+003 hr