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CAS Number: 72845-81-9
SMILES : O=C(OCc(ccc(OC)c1)c1)c(c(O)ccc2)c2
CHEM : Benzoic acid, 2-hydroxy-, (4-methoxyphenyl)methyl ester
MOL FOR: C15 H14 O4
MOL WT : 258.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.74E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.32E-005 (Modified Grain method)
Subcooled liquid VP: 6.42E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000856 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.35
log Kow used: 4.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.47 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-008 atm-m3/mole (2.20E-003 Pa-m3/mole)
Group Method: 2.34E-011 atm-m3/mole (2.37E-006 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: 1.123E-008 atm-m3/mole (1.137E-003 Pa-m3/mole)
VP: 4.74E-007 mm Hg (source: MPBPVP)
WS: 14.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.39 (KowWin est)
Log Kaw used: -6.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0465
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7669 (weeks )
Biowin4 (Primary Survey Model) : 3.8209 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5574
Biowin6 (MITI Non-Linear Model): 0.5456
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4163
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): 0.000856 Pa (6.42E-006 mm Hg)
Log Koa (Koawin est ): 10.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0035
Octanol/air (Koa) model: 0.00679
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.112
Mackay model : 0.219
Octanol/air (Koa) model: 0.352
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.4363 E-12 cm3/molecule-sec
Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.255 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.166 (Junge-Pankow, Mackay avg)
0.352 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2111 L/kg (MCI method)
Log Koc: 3.325 (MCI method)
Koc : 3240 L/kg (Kow method)
Log Koc: 3.511 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec
Kb Half-Life at pH 8: 63.443 days
Kb Half-Life at pH 7: 1.737 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.565 (BCF = 367.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9679 days (HL = 0.1077 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.660 (BCF = 45.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.660 (BAF = 45.71)
log Kow used: 4.39 (estimated)
Volatilization from Water:
Henry LC: 2.17E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.336E+004 hours (1807 days)
Half-Life from Model Lake : 4.732E+005 hours (1.972E+004 days)
Removal In Wastewater Treatment:
Total removal: 50.14 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 49.66 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 0.242 6.51 1000
Water 19.3 360 1000
Soil 79.2 720 1000
Sediment 1.32 3.24e+003 0
Persistence Time: 621 hr