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CAS Num: 000121-98-2
SMILES : O=C(OC)c(ccc(OC)c1)c1
CHEM : Benzoic acid, 4-methoxy-, methyl ester
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ 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) = 1.91
Log Kow (Exper. database match) = 2.27
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 235.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0118 (Modified Grain method)
VP (Pa, 25 deg C) : 1.57 (Modified Grain method)
MP (exp database): 49 deg C
BP (exp database): 256 deg C
Subcooled liquid VP: 0.0195 mm Hg (25 deg C, Mod-Grain method)
: 2.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 738.3
log Kow used: 2.27 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 643 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2006.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.05E-006 atm-m3/mole (2.08E-001 Pa-m3/mole)
Group Method: 1.47E-005 atm-m3/mole (1.49E+000 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: 3.495E-006 atm-m3/mole (3.541E-001 Pa-m3/mole)
VP: 0.0118 mm Hg (source: MPBPVP)
WS: 738 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.27 (exp database)
Log Kaw used: -4.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.347
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9745
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9140 (weeks )
Biowin4 (Primary Survey Model) : 3.9141 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7904
Biowin6 (MITI Non-Linear Model): 0.8825
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6451
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): 2.6 Pa (0.0195 mm Hg)
Log Koa (Koawin est ): 6.347
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-006
Octanol/air (Koa) model: 5.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.17E-005
Mackay model : 9.23E-005
Octanol/air (Koa) model: 4.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.9560 E-12 cm3/molecule-sec
Half-Life = 1.344 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.133 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.7E-005 (Junge-Pankow, Mackay avg)
4.37E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.05 L/kg (MCI method)
Log Koc: 1.634 (MCI method)
Koc : 148.3 L/kg (Kow method)
Log Koc: 2.171 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.196E-002 L/mol-sec
Kb Half-Life at pH 8: 191.198 days
Kb Half-Life at pH 7: 5.235 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.165 (BCF = 14.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9675 days (HL = 0.1078 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.109 (BCF = 12.86)
Log BAF Arnot-Gobas method (upper trophic) = 1.109 (BAF = 12.86)
log Kow used: 2.27 (expkow database)
Volatilization from Water:
Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 52.66 hours (2.194 days)
Half-Life from Model Lake : 682.6 hours (28.44 days)
Removal In Wastewater Treatment:
Total removal: 3.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.47 percent
Total to Air: 0.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.82 32.3 1000
Water 30.9 360 1000
Soil 66.2 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 412 hr