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CAS Num: 000099-76-3
SMILES : O=C(OC)c(ccc(O)c1)c1
CHEM : Benzoic acid, 4-hydroxy-, methyl ester
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ 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) = 2.00
Log Kow (Exper. database match) = 1.96
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000855 (Modified Grain method)
VP (Pa, 25 deg C) : 0.114 (Modified Grain method)
MP (exp database): 131 deg C
BP (exp database): 275 dec deg C
Subcooled liquid VP: 0.00986 mm Hg (25 deg C, Mod-Grain method)
: 1.31 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5981
log Kow used: 1.96 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2500 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4250.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-009 atm-m3/mole (3.66E-004 Pa-m3/mole)
Group Method: 2.23E-009 atm-m3/mole (2.26E-004 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: 2.862E-008 atm-m3/mole (2.900E-003 Pa-m3/mole)
VP: 0.000855 mm Hg (source: MPBPVP)
WS: 5.98E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (exp database)
Log Kaw used: -6.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.791
Log Koa (experimental database): 8.570
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9651
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0595 (weeks )
Biowin4 (Primary Survey Model) : 3.8969 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7007
Biowin6 (MITI Non-Linear Model): 0.8275
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6274
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): 1.31 Pa (0.00986 mm Hg)
Log Koa (Exp database): 8.570
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E-006
Octanol/air (Koa) model: 9.12E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.24E-005
Mackay model : 0.000183
Octanol/air (Koa) model: 0.00724
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.0649 E-12 cm3/molecule-sec
Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.600 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000132 (Junge-Pankow, Mackay avg)
0.00724 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 86.29 L/kg (MCI method)
Log Koc: 1.936 (MCI method)
Koc : 129 L/kg (Kow method)
Log Koc: 2.110 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec
Kb Half-Life at pH 8: 3.451 years
Kb Half-Life at pH 7: 34.506 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.960 (BCF = 9.124 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6752 days (HL = 0.02112 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.589 (BCF = 3.883)
Log BAF Arnot-Gobas method (upper trophic) = 0.589 (BAF = 3.883)
log Kow used: 1.96 (expkow database)
Volatilization from Water:
Henry LC: 2.23E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.239E+005 hours (1.349E+004 days)
Half-Life from Model Lake : 3.533E+006 hours (1.472E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.12 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 0.0401 23.2 1000
Water 20 360 1000
Soil 79.9 720 1000
Sediment 0.106 3.24e+003 0
Persistence Time: 730 hr