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CAS Num: 006380-23-0
SMILES : O(c(c(OC)cc(c1)C=C)c1)C
CHEM : Benzene, 4-ethenyl-1,2-dimethoxy-
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0796 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 443.4
log Kow used: 2.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.856 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.67E-006 atm-m3/mole (9.80E-001 Pa-m3/mole)
Group Method: 1.86E-003 atm-m3/mole (1.88E+002 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: 3.879E-005 atm-m3/mole (3.930E+000 Pa-m3/mole)
VP: 0.0796 mm Hg (source: MPBPVP)
WS: 443 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (KowWin est)
Log Kaw used: -3.403 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.943
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9332
Biowin2 (Non-Linear Model) : 0.9944
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7201 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7651 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6581
Biowin6 (MITI Non-Linear Model): 0.7141
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5261
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): 10 Pa (0.0751 mm Hg)
Log Koa (Koawin est ): 5.943
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3E-007
Octanol/air (Koa) model: 2.15E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.08E-005
Mackay model : 2.4E-005
Octanol/air (Koa) model: 1.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.4472 E-12 cm3/molecule-sec
Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.824 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
1.74E-005 (Junge-Pankow, Mackay avg)
1.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 186.9 L/kg (MCI method)
Log Koc: 2.272 (MCI method)
Koc : 276.6 L/kg (Kow method)
Log Koc: 2.442 (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 = 1.343 (BCF = 22.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1581 days (HL = 0.6948 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.516 (BCF = 32.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.516 (BAF = 32.81)
log Kow used: 2.54 (estimated)
Volatilization from Water:
Henry LC: 0.00186 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.711 hours
Half-Life from Model Lake : 126.1 hours (5.255 days)
Removal In Wastewater Treatment:
Total removal: 44.39 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 2.23 percent
Total to Air: 42.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.65 3.95 1000
Water 33.6 900 1000
Soil 64.3 1.8e+003 1000
Sediment 0.373 8.1e+003 0
Persistence Time: 256 hr