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CAS Number: 1205-91-0
SMILES : O=C(Oc(ccc(OC(=O)C)c1)c1)C
CHEM : 1,4-Benzenediol, diacetate
MOL FOR: C10 H10 O4
MOL WT : 194.19
------------------------------ 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) = 1.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00296 (Modified Grain method)
VP (Pa, 25 deg C) : 0.394 (Modified Grain method)
MP (exp database): 123.5 deg C
Subcooled liquid VP: 0.0282 mm Hg (25 deg C, Mod-Grain method)
: 3.77 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1192
log Kow used: 1.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4197.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.80E-007 atm-m3/mole (7.90E-002 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: 6.345E-007 atm-m3/mole (6.429E-002 Pa-m3/mole)
VP: 0.00296 mm Hg (source: MPBPVP)
WS: 1.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.87 (KowWin est)
Log Kaw used: -4.496 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.366
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0035
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0505 (weeks )
Biowin4 (Primary Survey Model) : 4.0255 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8556
Biowin6 (MITI Non-Linear Model): 0.9114
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6389
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): 3.76 Pa (0.0282 mm Hg)
Log Koa (Koawin est ): 6.366
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.98E-007
Octanol/air (Koa) model: 5.7E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.88E-005
Mackay model : 6.38E-005
Octanol/air (Koa) model: 4.56E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.5614 E-12 cm3/molecule-sec
Half-Life = 6.850 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 82.204 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.63E-005 (Junge-Pankow, Mackay avg)
4.56E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.14 L/kg (MCI method)
Log Koc: 1.434 (MCI method)
Koc : 67.34 L/kg (Kow method)
Log Koc: 1.828 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.493E+000 L/mol-sec
Kb Half-Life at pH 8: 1.785 days
Kb Half-Life at pH 7: 17.854 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.899 (BCF = 7.917 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8544 days (HL = 0.01398 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.449 (BCF = 2.811)
Log BAF Arnot-Gobas method (upper trophic) = 0.449 (BAF = 2.811)
log Kow used: 1.87 (estimated)
Volatilization from Water:
Henry LC: 7.8E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1047 hours (43.64 days)
Half-Life from Model Lake : 1.154E+004 hours (481 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.08 164 1000
Water 30.9 360 1000
Soil 64.9 720 1000
Sediment 0.0916 3.24e+003 0
Persistence Time: 474 hr