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CAS Number: 1689-71-0
SMILES : c1ccc(cc1)C2C(O2)c3ccccc3
CHEM :
MOL FOR: C14 H12 O1
MOL WT : 196.25
------------------------------ 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) = 3.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000723 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0964 (Modified Grain method)
Subcooled liquid VP: 0.00172 mm Hg (25 deg C, Mod-Grain method)
: 0.229 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 80.82
log Kow used: 3.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.943 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.83E-007 atm-m3/mole (7.94E-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: 2.310E-006 atm-m3/mole (2.341E-001 Pa-m3/mole)
VP: 0.000723 mm Hg (source: MPBPVP)
WS: 80.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.22 (KowWin est)
Log Kaw used: -4.495 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.715
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5629
Biowin2 (Non-Linear Model) : 0.5965
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8008 (weeks )
Biowin4 (Primary Survey Model) : 3.5646 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1924
Biowin6 (MITI Non-Linear Model): 0.1794
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1271
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): 0.229 Pa (0.00172 mm Hg)
Log Koa (Koawin est ): 7.715
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-005
Octanol/air (Koa) model: 1.27E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000472
Mackay model : 0.00105
Octanol/air (Koa) model: 0.00102
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8341 E-12 cm3/molecule-sec
Half-Life = 1.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.052 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000759 (Junge-Pankow, Mackay avg)
0.00102 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4089 L/kg (MCI method)
Log Koc: 3.612 (MCI method)
Koc : 412.6 L/kg (Kow method)
Log Koc: 2.616 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 7.642E+002 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 1.791E+002 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 2.519 hours [cis-isomer]
Ka Half-Life at pH 7: 10.747 hours [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.794 (BCF = 62.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3969 days (HL = 0.0401 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.197 (BCF = 15.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.197 (BAF = 15.73)
log Kow used: 3.22 (estimated)
Volatilization from Water:
Henry LC: 7.83E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1049 hours (43.71 days)
Half-Life from Model Lake : 1.156E+004 hours (481.7 days)
Removal In Wastewater Treatment:
Total removal: 8.10 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.92 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 1.62 26.1 1000
Water 22.6 360 1000
Soil 72.9 720 1000
Sediment 2.87 3.24e+003 0
Persistence Time: 510 hr