SMILES : O=C(OCc(ccc(OC)c1)c1)Cc(cccc2)c2
CHEM : Benzeneacetic acid, (4-methoxyphenyl)methyl ester
CAS NUM: 000102-17-0
MOL FOR: C16 H16 O3
MOL WT : 256.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 355.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.38E-006 (Modified Grain method)
BP (exp database): 370 deg C
Subcooled liquid VP: 4.4E-005 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 10.82
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.476 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.76E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.989E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -5.559 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.429
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1144
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6620 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7204 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4516
Biowin6 (MITI Non-Linear Model): 0.4370
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3366
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): 0.00587 Pa (4.4E-005 mm Hg)
Log Koa (Koawin est ): 9.429
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000511
Octanol/air (Koa) model: 0.000659
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0181
Mackay model : 0.0393
Octanol/air (Koa) model: 0.0501
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.0464 E-12 cm3/molecule-sec
Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.005 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4011
Log Koc: 3.603
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 6.784E-001 L/mol-sec
Kb Half-Life at pH 8: 11.824 days
Kb Half-Life at pH 7: 118.245 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.280 (BCF = 190.4)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 6.76E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.08E+004 hours (866.8 days)
Half-Life from Model Lake : 1.514E+005 hours (6309 days)
Removal In Wastewater Treatment:
Total removal: 24.50 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.22 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.19 8.01 1000
Water 14.9 900 1000
Soil 82.4 1.8e+003 1000
Sediment 2.58 8.1e+003 0
Persistence Time: 1.31e+003 hr