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CAS Number: 87387-83-5
SMILES : COc1ccc(cc1)CC(C(=O)O)OC
CHEM :
MOL FOR: C11 H14 O4
MOL WT : 210.23
------------------------------ 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) = 1.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.2E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00827 (Modified Grain method)
Subcooled liquid VP: 0.000354 mm Hg (25 deg C, Mod-Grain method)
: 0.0471 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4771
log Kow used: 1.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12411 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.88E-010 atm-m3/mole (2.92E-005 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: 3.595E-009 atm-m3/mole (3.642E-004 Pa-m3/mole)
VP: 6.2E-005 mm Hg (source: MPBPVP)
WS: 4.77E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.53 (KowWin est)
Log Kaw used: -7.929 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.459
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5594
Biowin2 (Non-Linear Model) : 0.5156
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9576 (weeks )
Biowin4 (Primary Survey Model) : 3.9288 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3919
Biowin6 (MITI Non-Linear Model): 0.2894
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1151
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): 0.0472 Pa (0.000354 mm Hg)
Log Koa (Koawin est ): 9.459
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36E-005
Octanol/air (Koa) model: 0.000706
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00229
Mackay model : 0.00506
Octanol/air (Koa) model: 0.0535
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.4436 E-12 cm3/molecule-sec
Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.174 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00367 (Junge-Pankow, Mackay avg)
0.0535 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.49 L/kg (MCI method)
Log Koc: 1.161 (MCI method)
Koc : 9.275 L/kg (Kow method)
Log Koc: 0.967 (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) = -0.5407 days (HL = 0.2879 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.615 (BCF = 4.122)
Log BAF Arnot-Gobas method (upper trophic) = 0.615 (BAF = 4.122)
log Kow used: 1.53 (estimated)
Volatilization from Water:
Henry LC: 2.88E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.948E+006 hours (1.228E+005 days)
Half-Life from Model Lake : 3.216E+007 hours (1.34E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.00594 6.35 1000
Water 28.6 360 1000
Soil 71.4 720 1000
Sediment 0.0697 3.24e+003 0
Persistence Time: 654 hr