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CAS Num: 000536-45-8
SMILES : OC(=O)c1ccc(OC)cc1
CHEM :
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ 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) = 1.96
Log Kow (Exper. database match) = 1.96
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 283.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000144 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0192 (Modified Grain method)
MP (exp database): 185 deg C
BP (exp database): 276.5 deg C
Subcooled liquid VP: 0.00673 mm Hg (25 deg C, Mod-Grain method)
: 0.898 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1573
log Kow used: 1.96 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 530 mg/L (37 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 874.24 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.41E-009 atm-m3/mole (6.50E-004 Pa-m3/mole)
Group Method: 3.70E-008 atm-m3/mole (3.75E-003 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: 1.833E-008 atm-m3/mole (1.857E-003 Pa-m3/mole)
VP: 0.000144 mm Hg (source: MPBPVP)
WS: 1.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (exp database)
Log Kaw used: -6.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.542
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9839
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8927 (weeks )
Biowin4 (Primary Survey Model) : 3.7131 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8650
Biowin6 (MITI Non-Linear Model): 0.9169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8184
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): 0.897 Pa (0.00673 mm Hg)
Log Koa (Koawin est ): 8.542
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.34E-006
Octanol/air (Koa) model: 8.55E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000121
Mackay model : 0.000267
Octanol/air (Koa) model: 0.00679
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.3119 E-12 cm3/molecule-sec
Half-Life = 1.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.784 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000194 (Junge-Pankow, Mackay avg)
0.00679 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.61 L/kg (MCI method)
Log Koc: 1.026 (MCI method)
Koc : 19.76 L/kg (Kow method)
Log Koc: 1.296 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5113 days (HL = 0.3081 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.970 (BCF = 9.336)
Log BAF Arnot-Gobas method (upper trophic) = 0.970 (BAF = 9.336)
log Kow used: 1.96 (expkow database)
Volatilization from Water:
Henry LC: 3.7E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.952E+004 hours (813.3 days)
Half-Life from Model Lake : 2.13E+005 hours (8877 days)
Removal In Wastewater Treatment:
Total removal: 2.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.12 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 0.602 27.6 1000
Water 32.3 360 1000
Soil 67 720 1000
Sediment 0.0736 3.24e+003 0
Persistence Time: 555 hr