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CAS Number: 18312-21-5
SMILES : c12OCOc1c(OC)cc(C=CC)c2
CHEM :
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ 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) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00157 (Modified Grain method)
VP (Pa, 25 deg C) : 0.209 (Modified Grain method)
Subcooled liquid VP: 0.00398 mm Hg (25 deg C, Mod-Grain method)
: 0.531 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 54.19
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.0343 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.98E-007 atm-m3/mole (3.02E-002 Pa-m3/mole)
Group Method: 2.94E-002 atm-m3/mole (2.98E+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: 7.328E-006 atm-m3/mole (7.425E-001 Pa-m3/mole)
VP: 0.00157 mm Hg (source: MPBPVP)
WS: 54.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (KowWin est)
Log Kaw used: -4.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.364
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0518
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6000 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8018 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7754
Biowin6 (MITI Non-Linear Model): 0.8201
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7531
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): 0.531 Pa (0.00398 mm Hg)
Log Koa (Koawin est ): 8.364
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.65E-006
Octanol/air (Koa) model: 5.68E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000204
Mackay model : 0.000452
Octanol/air (Koa) model: 0.00452
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 252.4214 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 260.0214 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 29.617 Min (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):
0.000328 (Junge-Pankow, Mackay avg)
0.00452 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 647 L/kg (MCI method)
Log Koc: 2.811 (MCI method)
Koc : 881.5 L/kg (Kow method)
Log Koc: 2.945 (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 = 1.944 (BCF = 87.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2090 days (HL = 1.618 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.317 (BCF = 207.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.317 (BAF = 207.4)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 0.0294 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.442 hours
Half-Life from Model Lake : 132 hours (5.499 days)
Removal In Wastewater Treatment:
Total removal: 92.33 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 6.70 percent
Total to Air: 85.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.784 0.812 1000
Water 63 900 1000
Soil 34 1.8e+003 1000
Sediment 2.25 8.1e+003 0
Persistence Time: 125 hr