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CAS Number: 205115-74-8
SMILES : CC(=CCOc1c2c(cc3c1occ3)C=CC(=O)O2)CC=CC(C)(C)OO
CHEM :
MOL FOR: C21 H22 O6
MOL WT : 370.41
------------------------------ 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) = 4.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 517.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 220.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.03E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-008 (Modified Grain method)
Subcooled liquid VP: 9.92E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-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): 0.3576
log Kow used: 4.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.028068 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Peroxy Acids
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.34E-011 atm-m3/mole (4.39E-006 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: 1.094E-010 atm-m3/mole (1.109E-005 Pa-m3/mole)
VP: 8.03E-011 mm Hg (source: MPBPVP)
WS: 0.358 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.82 (KowWin est)
Log Kaw used: -8.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.571
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6934
Biowin2 (Non-Linear Model) : 0.9132
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2506 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4660 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3724
Biowin6 (MITI Non-Linear Model): 0.0705
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0111
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): 1.32E-006 Pa (9.92E-009 mm Hg)
Log Koa (Koawin est ): 13.571
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.27
Octanol/air (Koa) model: 9.14
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.988
Mackay model : 0.995
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 259.9531 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 267.5531 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 29.625 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.783 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.668747 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 46.237499 E-17 cm3/molecule-sec [Trans-]
Half-Life = 36.135 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 35.690 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.991 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.212E+005 L/kg (MCI method)
Log Koc: 5.345 (MCI method)
Koc : 3815 L/kg (Kow method)
Log Koc: 3.582 (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 = 2.846 (BCF = 701.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3446 days (HL = 0.4522 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.268 (BCF = 185.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.268 (BAF = 185.4)
log Kow used: 4.82 (estimated)
Volatilization from Water:
Henry LC: 4.34E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.596E+007 hours (1.082E+006 days)
Half-Life from Model Lake : 2.832E+008 hours (1.18E+007 days)
Removal In Wastewater Treatment:
Total removal: 71.19 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 70.56 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 0.00614 0.374 1000
Water 5.17 900 1000
Soil 43.7 1.8e+003 1000
Sediment 51.2 8.1e+003 0
Persistence Time: 2.34e+003 hr