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CAS Number: 495-78-3
SMILES : c1ccc(c(c1)CCC(=O)O)O
CHEM :
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ 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) = 1.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 111.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00273 (Modified Grain method)
Subcooled liquid VP: 0.000146 mm Hg (25 deg C, Mod-Grain method)
: 0.0195 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.737e+004
log Kow used: 1.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64709 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.11E-012 atm-m3/mole (6.19E-007 Pa-m3/mole)
Group Method: 1.07E-012 atm-m3/mole (1.08E-007 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: 2.581E-010 atm-m3/mole (2.615E-005 Pa-m3/mole)
VP: 2.05E-005 mm Hg (source: MPBPVP)
WS: 1.74E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (KowWin est)
Log Kaw used: -9.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.412
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9116
Biowin2 (Non-Linear Model) : 0.9415
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1781 (weeks )
Biowin4 (Primary Survey Model) : 3.9647 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4897
Biowin6 (MITI Non-Linear Model): 0.5341
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6261
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0195 Pa (0.000146 mm Hg)
Log Koa (Koawin est ): 11.412
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000154
Octanol/air (Koa) model: 0.0634
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00554
Mackay model : 0.0122
Octanol/air (Koa) model: 0.835
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.2736 E-12 cm3/molecule-sec
Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.966 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00886 (Junge-Pankow, Mackay avg)
0.835 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.61 L/kg (MCI method)
Log Koc: 1.849 (MCI method)
Koc : 21.07 L/kg (Kow method)
Log Koc: 1.324 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9972 days (HL = 0.1006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.760 (BCF = 5.75)
Log BAF Arnot-Gobas method (upper trophic) = 0.760 (BAF = 5.75)
log Kow used: 1.81 (estimated)
Volatilization from Water:
Henry LC: 1.07E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.054E+008 hours (2.939E+007 days)
Half-Life from Model Lake : 7.695E+009 hours (3.206E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 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 2e-005 5.93 1000
Water 20.5 360 1000
Soil 79.4 720 1000
Sediment 0.0965 3.24e+003 0
Persistence Time: 733 hr