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CAS Number: 884-35-5
SMILES : Oc(c(cc1C(=O)OC)OC)c(c1)OC
CHEM : BENZOIC ACID, 4-HYDROXY-3,5-DIMETHOXY-, METHYL ESTER
MOL FOR: C10 H12 O5
MOL WT : 212.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.23E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00698 (Modified Grain method)
Subcooled liquid VP: 0.000266 mm Hg (25 deg C, Mod-Grain method)
: 0.0355 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1485
log Kow used: 1.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1312.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-011 atm-m3/mole (1.28E-006 Pa-m3/mole)
Group Method: 1.47E-009 atm-m3/mole (1.49E-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: 9.833E-009 atm-m3/mole (9.964E-004 Pa-m3/mole)
VP: 5.23E-005 mm Hg (source: MPBPVP)
WS: 1.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (KowWin est)
Log Kaw used: -9.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2003
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8106 (weeks )
Biowin4 (Primary Survey Model) : 3.9645 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8969
Biowin6 (MITI Non-Linear Model): 0.9070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0151
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): 0.0355 Pa (0.000266 mm Hg)
Log Koa (Koawin est ): 10.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.46E-005
Octanol/air (Koa) model: 0.0213
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00305
Mackay model : 0.00672
Octanol/air (Koa) model: 0.63
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.1278 E-12 cm3/molecule-sec
Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.366 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00488 (Junge-Pankow, Mackay avg)
0.63 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.89 L/kg (MCI method)
Log Koc: 1.567 (MCI method)
Koc : 112.4 L/kg (Kow method)
Log Koc: 2.051 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.031E-002 L/mol-sec
Kb Half-Life at pH 8: 1.081 years
Kb Half-Life at pH 7: 10.812 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.753 (BCF = 5.667 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1069 days (HL = 0.007818 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.240 (BCF = 1.737)
Log BAF Arnot-Gobas method (upper trophic) = 0.240 (BAF = 1.737)
log Kow used: 1.65 (estimated)
Volatilization from Water:
Henry LC: 1.47E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.802E+005 hours (2.417E+004 days)
Half-Life from Model Lake : 6.329E+006 hours (2.637E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 0.0274 6.73 1000
Water 23.7 360 1000
Soil 76.2 720 1000
Sediment 0.0795 3.24e+003 0
Persistence Time: 686 hr