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CAS Num: 018096-62-3
SMILES : O(CC(C(O1)c(c2ccc3)c3)C2)C1
CHEM : Indeno[1,2-d]-1,3-dioxin, 4,4a,5,9b-tetrahydro-
MOL FOR: C11 H12 O2
MOL WT : 176.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 264.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00702 (Modified Grain method)
VP (Pa, 25 deg C) : 0.936 (Modified Grain method)
Subcooled liquid VP: 0.0127 mm Hg (25 deg C, Mod-Grain method)
: 1.69 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1549
log Kow used: 1.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 669.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-006 atm-m3/mole (1.18E-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: 1.051E-006 atm-m3/mole (1.065E-001 Pa-m3/mole)
VP: 0.00702 mm Hg (source: MPBPVP)
WS: 1.55E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.84 (KowWin est)
Log Kaw used: -4.324 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.164
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0236
Biowin2 (Non-Linear Model) : 0.0031
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7176 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5055 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2102
Biowin6 (MITI Non-Linear Model): 0.1402
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3494
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): 1.69 Pa (0.0127 mm Hg)
Log Koa (Koawin est ): 6.164
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-006
Octanol/air (Koa) model: 3.58E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-005
Mackay model : 0.000142
Octanol/air (Koa) model: 2.86E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.8821 E-12 cm3/molecule-sec
Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.903 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000103 (Junge-Pankow, Mackay avg)
2.86E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 165.5 L/kg (MCI method)
Log Koc: 2.219 (MCI method)
Koc : 57.76 L/kg (Kow method)
Log Koc: 1.762 (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 v3.00):
Log BCF from regression-based method = 0.879 (BCF = 7.574 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7517 days (HL = 0.1771 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.835 (BCF = 6.833)
Log BAF Arnot-Gobas method (upper trophic) = 0.835 (BAF = 6.833)
log Kow used: 1.84 (estimated)
Volatilization from Water:
Henry LC: 1.16E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 671.4 hours (27.97 days)
Half-Life from Model Lake : 7435 hours (309.8 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.352 7.81 1000
Water 22.1 900 1000
Soil 77.4 1.8e+003 1000
Sediment 0.22 8.1e+003 0
Persistence Time: 965 hr