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CAS Number: 84873-15-4
SMILES : COc1c(ccc(c1)C=CC(=O)OCCc2ccc(cc2)O)O
CHEM :
MOL FOR: C18 H18 O5
MOL WT : 314.34
------------------------------ 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) = 3.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 451.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.74E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.66E-008 (Modified Grain method)
Subcooled liquid VP: 1.47E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.96E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 46.13
log Kow used: 3.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 93.051 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-016 atm-m3/mole (2.88E-011 Pa-m3/mole)
Group Method: 2.81E-016 atm-m3/mole (2.85E-011 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: 2.457E-012 atm-m3/mole (2.489E-007 Pa-m3/mole)
VP: 2.74E-010 mm Hg (source: MPBPVP)
WS: 46.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.42 (KowWin est)
Log Kaw used: -13.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.355
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1903
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6245 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7111 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5084
Biowin6 (MITI Non-Linear Model): 0.3587
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3570
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): 1.96E-006 Pa (1.47E-008 mm Hg)
Log Koa (Koawin est ): 17.355
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53
Octanol/air (Koa) model: 5.56E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.982
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.5429 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 94.2029 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.402 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.363 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.608E+004 L/kg (MCI method)
Log Koc: 4.206 (MCI method)
Koc : 1383 L/kg (Kow method)
Log Koc: 3.141 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.397E-002 L/mol-sec
Kb Half-Life at pH 8: 1.572 years
Kb Half-Life at pH 7: 15.721 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.924 (BCF = 83.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7496 days (HL = 0.0178 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.905 (BCF = 8.041)
Log BAF Arnot-Gobas method (upper trophic) = 0.905 (BAF = 8.041)
log Kow used: 3.42 (estimated)
Volatilization from Water:
Henry LC: 2.81E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.694E+012 hours (1.539E+011 days)
Half-Life from Model Lake : 4.03E+013 hours (1.679E+012 days)
Removal In Wastewater Treatment:
Total removal: 11.34 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.17 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 1.47e-007 2.53 1000
Water 9.74 900 1000
Soil 81.2 1.8e+003 1000
Sediment 9.05 8.1e+003 0
Persistence Time: 2.02e+003 hr