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CAS Number: 31526-60-0
SMILES : CC(C)(C=C)C1=Cc2cc(c(cc2OC1(=O))OC)OC
CHEM :
MOL FOR: C16 H18 O4
MOL WT : 274.32
------------------------------ 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): 390.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000139 (Modified Grain method)
Subcooled liquid VP: 1.45E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00194 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.65
log Kow used: 3.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4689 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.82E-008 atm-m3/mole (8.94E-003 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: 1.818E-008 atm-m3/mole (1.842E-003 Pa-m3/mole)
VP: 1.04E-006 mm Hg (source: MPBPVP)
WS: 20.6 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: -5.443 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.863
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8710
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4048 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6817 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7407
Biowin6 (MITI Non-Linear Model): 0.6292
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2265
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): 0.00193 Pa (1.45E-005 mm Hg)
Log Koa (Koawin est ): 8.863
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00155
Octanol/air (Koa) model: 0.000179
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0531
Mackay model : 0.11
Octanol/air (Koa) model: 0.0141
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.7448 E-12 cm3/molecule-sec
Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.672 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
0.0818 (Junge-Pankow, Mackay avg)
0.0141 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 719.6 L/kg (MCI method)
Log Koc: 2.857 (MCI method)
Koc : 729.5 L/kg (Kow method)
Log Koc: 2.863 (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 = 1.925 (BCF = 84.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4082 days (HL = 0.3907 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.013 (BCF = 103.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.013 (BAF = 103.1)
log Kow used: 3.42 (estimated)
Volatilization from Water:
Henry LC: 8.82E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.1E+004 hours (458.2 days)
Half-Life from Model Lake : 1.201E+005 hours (5004 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 0.0992 2.62 1000
Water 17.8 900 1000
Soil 81.4 1.8e+003 1000
Sediment 0.706 8.1e+003 0
Persistence Time: 1.11e+003 hr