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CAS Number: 2206-94-2
SMILES : O=C(OC(c(cccc1)c1)=C)C
CHEM : Benzenemethanol, .alpha.-methylene-, acetate
MOL FOR: C10 H10 O2
MOL WT : 162.19
------------------------------ 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) = 2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0872 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 498.1
log Kow used: 2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 447.68 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.22E-005 atm-m3/mole (5.29E+000 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: 3.736E-005 atm-m3/mole (3.786E+000 Pa-m3/mole)
VP: 0.0872 mm Hg (source: MPBPVP)
WS: 498 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.49 (KowWin est)
Log Kaw used: -2.671 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.161
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9726
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0030 (weeks )
Biowin4 (Primary Survey Model) : 3.8476 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6272
Biowin6 (MITI Non-Linear Model): 0.7245
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5223
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): 10.9 Pa (0.082 mm Hg)
Log Koa (Koawin est ): 5.161
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E-007
Octanol/air (Koa) model: 3.56E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.91E-006
Mackay model : 2.2E-005
Octanol/air (Koa) model: 2.85E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.2753 E-12 cm3/molecule-sec
Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.409 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):
1.59E-005 (Junge-Pankow, Mackay avg)
2.85E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 187.7 L/kg (MCI method)
Log Koc: 2.273 (MCI method)
Koc : 172.5 L/kg (Kow method)
Log Koc: 2.237 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.662E-001 L/mol-sec
Kb Half-Life at pH 8: 30.136 days
Kb Half-Life at pH 7: 301.358 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.311 (BCF = 20.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2039 days (HL = 0.06253 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.129 (BCF = 13.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.129 (BAF = 13.46)
log Kow used: 2.49 (estimated)
Volatilization from Water:
Henry LC: 5.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 15.58 hours
Half-Life from Model Lake : 276.8 hours (11.53 days)
Removal In Wastewater Treatment:
Total removal: 5.69 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.91 percent
Total to Air: 2.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.457 3.52 1000
Water 24.8 360 1000
Soil 74.5 720 1000
Sediment 0.226 3.24e+003 0
Persistence Time: 419 hr