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CAS Number: 4043-71-4
SMILES : CC=Cc1cc2c(cc1)OCO2
CHEM :
MOL FOR: C10 H10 O2
MOL WT : 162.19
------------------------------ 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) = 3.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0232 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.09 (Mean VP of Antoine & Grain methods)
MP (exp database): 8.2 deg C
BP (exp database): 253 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 88.68
log Kow used: 3.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.614 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.03E-006 atm-m3/mole (5.10E-001 Pa-m3/mole)
Group Method: 3.62E-002 atm-m3/mole (3.67E+003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.583E-005 atm-m3/mole (5.657E+000 Pa-m3/mole)
VP: 0.0232 mm Hg (source: MPBPVP)
WS: 88.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.37 (KowWin est)
Log Kaw used: -3.687 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.057
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9342
Biowin2 (Non-Linear Model) : 0.9945
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7680 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6773
Biowin6 (MITI Non-Linear Model): 0.7617
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5592
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): 3.04 Pa (0.0228 mm Hg)
Log Koa (Koawin est ): 7.057
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-007
Octanol/air (Koa) model: 2.8E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.56E-005
Mackay model : 7.89E-005
Octanol/air (Koa) model: 0.000224
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.2118 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 83.8118 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.684 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.531 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
5.73E-005 (Junge-Pankow, Mackay avg)
0.000224 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 207.2 L/kg (MCI method)
Log Koc: 2.316 (MCI method)
Koc : 796.1 L/kg (Kow method)
Log Koc: 2.901 (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 = 1.890 (BCF = 77.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3518 days (HL = 2.248 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.294 (BCF = 196.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.294 (BAF = 196.7)
log Kow used: 3.37 (estimated)
Volatilization from Water:
Henry LC: 0.0362 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.32 hours
Half-Life from Model Lake : 121.2 hours (5.05 days)
Removal In Wastewater Treatment:
Total removal: 93.61 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 5.65 percent
Total to Air: 87.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.35 1.83 1000
Water 83.5 900 1000
Soil 13.2 1.8e+003 1000
Sediment 1.01 8.1e+003 0
Persistence Time: 94 hr