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CAS Num: 003943-74-6
SMILES : Oc(ccc1C(=O)OC)c(c1)OC
CHEM : BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER
MOL FOR: C9 H10 O4
MOL WT : 182.18
------------------------------ 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) = 1.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000631 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0841 (Modified Grain method)
MP (exp database): 64 deg C
BP (exp database): 286 deg C
Subcooled liquid VP: 0.00146 mm Hg (25 deg C, Mod-Grain method)
: 0.195 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1495
log Kow used: 1.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2394.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.14E-010 atm-m3/mole (2.16E-005 Pa-m3/mole)
Group Method: 1.81E-009 atm-m3/mole (1.84E-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: 1.012E-007 atm-m3/mole (1.025E-002 Pa-m3/mole)
VP: 0.000631 mm Hg (source: MPBPVP)
WS: 1.5E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.82 (KowWin est)
Log Kaw used: -8.058 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.878
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0827
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9351 (weeks )
Biowin4 (Primary Survey Model) : 3.9307 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7988
Biowin6 (MITI Non-Linear Model): 0.8725
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8212
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): 0.195 Pa (0.00146 mm Hg)
Log Koa (Koawin est ): 9.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E-005
Octanol/air (Koa) model: 0.00185
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000556
Mackay model : 0.00123
Octanol/air (Koa) model: 0.129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.4491 E-12 cm3/molecule-sec
Half-Life = 1.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.284 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000894 (Junge-Pankow, Mackay avg)
0.129 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 56.42 L/kg (MCI method)
Log Koc: 1.751 (MCI method)
Koc : 122.7 L/kg (Kow method)
Log Koc: 2.089 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.137E-002 L/mol-sec
Kb Half-Life at pH 8: 1.931 years
Kb Half-Life at pH 7: 19.315 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.869 (BCF = 7.394 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8854 days (HL = 0.01302 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.412 (BCF = 2.585)
Log BAF Arnot-Gobas method (upper trophic) = 0.412 (BAF = 2.585)
log Kow used: 1.82 (estimated)
Volatilization from Water:
Henry LC: 1.81E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.366E+005 hours (1.819E+004 days)
Half-Life from Model Lake : 4.763E+006 hours (1.985E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 0.0335 24.6 1000
Water 21.5 360 1000
Soil 78.4 720 1000
Sediment 0.0892 3.24e+003 0
Persistence Time: 716 hr