This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000102-17-0
SMILES : O=C(OCc(ccc(OC)c1)c1)Cc(cccc2)c2
CHEM : Benzeneacetic acid, (4-methoxyphenyl)methyl ester
MOL FOR: C16 H16 O3
MOL WT : 256.30
------------------------------ 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) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 0.000851 (Modified Grain method)
BP (exp database): 370 deg C
Subcooled liquid VP: 4.4E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00587 Pa (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 v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.76E-008 atm-m3/mole (6.85E-003 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: 1.989E-007 atm-m3/mole (2.015E-002 Pa-m3/mole)
VP: 6.38E-006 mm Hg (source: MPBPVP)
WS: 10.8 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
0.0501 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2877 L/kg (MCI method)
Log Koc: 3.459 (MCI method)
Koc : 1138 L/kg (Kow method)
Log Koc: 3.056 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.220 (BCF = 166 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1460 days (HL = 0.07144 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.475 (BCF = 29.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.475 (BAF = 29.89)
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: 1.387E+004 hours (577.8 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 82.5 1.8e+003 1000
Sediment 2.45 8.1e+003 0
Persistence Time: 1.3e+003 hr