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CAS Number: 478-67-1
SMILES : CCCC1=CC(=O)Oc2c1c(c(c(c2CC=C(C)C)O)C(=O)CC(C)C)O
CHEM :
MOL FOR: C22 H28 O5
MOL WT : 372.47
------------------------------ 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) = 7.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 533.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.84E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 5.12E-011 (Modified Grain method)
Subcooled liquid VP: 5.87E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.82E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01579
log Kow used: 7.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.941 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 : 4.99E-009 atm-m3/mole (5.06E-004 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: 1.192E-011 atm-m3/mole (1.208E-006 Pa-m3/mole)
VP: 3.84E-013 mm Hg (source: MPBPVP)
WS: 0.0158 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.07 (KowWin est)
Log Kaw used: -6.690 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.760
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0375
Biowin2 (Non-Linear Model) : 0.9768
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5317 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5280 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2503
Biowin6 (MITI Non-Linear Model): 0.0600
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0229
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): 7.83E-009 Pa (5.87E-011 mm Hg)
Log Koa (Koawin est ): 13.760
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 383
Octanol/air (Koa) model: 14.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 330.0281 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.335 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 56.650002 E-17 cm3/molecule-sec
Half-Life = 0.020 Days (at 7E11 mol/cm3)
Half-Life = 29.130 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (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 : 3.835E+004 L/kg (MCI method)
Log Koc: 4.584 (MCI method)
Koc : 1.993E+005 L/kg (Kow method)
Log Koc: 5.299 (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 = 3.505 (BCF = 3199 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9897 days (HL = 0.1024 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.125 (BCF = 13.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.127 (BAF = 13.39)
log Kow used: 7.07 (estimated)
Volatilization from Water:
Henry LC: 4.99E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.264E+005 hours (9435 days)
Half-Life from Model Lake : 2.47E+006 hours (1.029E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.87 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 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 0.0109 0.299 1000
Water 13.5 900 1000
Soil 67.8 1.8e+003 1000
Sediment 18.7 8.1e+003 0
Persistence Time: 1.29e+003 hr