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CAS Num: 007774-96-1
SMILES : O=COc1c(OC)cc(C=CC)cc1
CHEM :
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ 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) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 276.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0034 (Modified Grain method)
VP (Pa, 25 deg C) : 0.453 (Modified Grain method)
Subcooled liquid VP: 0.00683 mm Hg (25 deg C, Mod-Grain method)
: 0.911 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 396.7
log Kow used: 2.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 203.02 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.22E-006 atm-m3/mole (4.28E-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: 2.168E-006 atm-m3/mole (2.196E-001 Pa-m3/mole)
VP: 0.0034 mm Hg (source: MPBPVP)
WS: 397 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (KowWin est)
Log Kaw used: -3.763 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.203
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9621
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8565 (weeks )
Biowin4 (Primary Survey Model) : 3.8765 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7171
Biowin6 (MITI Non-Linear Model): 0.7688
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5935
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.911 Pa (0.00683 mm Hg)
Log Koa (Koawin est ): 6.203
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.29E-006
Octanol/air (Koa) model: 3.92E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000119
Mackay model : 0.000263
Octanol/air (Koa) model: 3.13E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.8536 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 82.4536 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.715 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.557 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):
0.000191 (Junge-Pankow, Mackay avg)
3.13E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 149.6 L/kg (MCI method)
Log Koc: 2.175 (MCI method)
Koc : 184.1 L/kg (Kow method)
Log Koc: 2.265 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.697E+002 L/mol-sec
Kb Half-Life at pH 8: 1.134 hours
Kb Half-Life at pH 7: 11.345 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.276 (BCF = 18.86 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0513 days (HL = 0.08886 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.181 (BCF = 15.17)
Log BAF Arnot-Gobas method (upper trophic) = 1.181 (BAF = 15.17)
log Kow used: 2.44 (estimated)
Volatilization from Water:
Henry LC: 4.22E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 193.8 hours (8.074 days)
Half-Life from Model Lake : 2230 hours (92.92 days)
Removal In Wastewater Treatment:
Total removal: 3.17 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.83 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.202 1.85 1000
Water 27.1 360 1000
Soil 72.5 720 1000
Sediment 0.209 3.24e+003 0
Persistence Time: 441 hr