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CAS Number: 136-36-7
SMILES : O=C(Oc(cccc1O)c1)c(cccc2)c2
CHEM : 1,3-Benzenediol, monobenzoate
MOL FOR: C13 H10 O3
MOL WT : 214.22
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 343.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.34E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000579 (Modified Grain method)
MP (exp database): 133-135 deg C
Subcooled liquid VP: 5.27E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00702 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 905.9
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1976.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-009 atm-m3/mole (1.35E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.350E-009 atm-m3/mole (1.368E-004 Pa-m3/mole)
VP: 4.34E-006 mm Hg (source: MPBPVP)
WS: 906 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -7.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.821
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0636
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9444 (weeks )
Biowin4 (Primary Survey Model) : 3.8122 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5568
Biowin6 (MITI Non-Linear Model): 0.5884
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4480
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): 0.00703 Pa (5.27E-005 mm Hg)
Log Koa (Koawin est ): 9.821
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000427
Octanol/air (Koa) model: 0.00163
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0152
Mackay model : 0.033
Octanol/air (Koa) model: 0.115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.2891 E-12 cm3/molecule-sec
Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.537 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0241 (Junge-Pankow, Mackay avg)
0.115 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1772 L/kg (MCI method)
Log Koc: 3.248 (MCI method)
Koc : 276.9 L/kg (Kow method)
Log Koc: 2.442 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.932E-001 L/mol-sec
Kb Half-Life at pH 8: 13.523 days
Kb Half-Life at pH 7: 135.233 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.359 (BCF = 22.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5927 days (HL = 0.02555 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.900 (BCF = 7.941)
Log BAF Arnot-Gobas method (upper trophic) = 0.900 (BAF = 7.941)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 1.34E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.395E+005 hours (2.665E+004 days)
Half-Life from Model Lake : 6.976E+006 hours (2.907E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 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 0.023 7.07 1000
Water 16.3 360 1000
Soil 82.7 720 1000
Sediment 0.957 3.24e+003 0
Persistence Time: 769 hr