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CAS Number: 21316-80-3
SMILES : CC(=CCc1c(cc2c(c1)C=C(C(=O)O2)C(C)(C)C=C)O)C
CHEM :
MOL FOR: C19 H22 O3
MOL WT : 298.39
------------------------------ 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) = 5.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 435.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.21E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 9.61E-007 (Modified Grain method)
Subcooled liquid VP: 1.94E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.59E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.714
log Kow used: 5.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6586 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.33E-009 atm-m3/mole (9.46E-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: 3.965E-009 atm-m3/mole (4.017E-004 Pa-m3/mole)
VP: 7.21E-009 mm Hg (source: MPBPVP)
WS: 0.714 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.65 (KowWin est)
Log Kaw used: -6.419 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.069
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7662
Biowin2 (Non-Linear Model) : 0.9317
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4494 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4639 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2934
Biowin6 (MITI Non-Linear Model): 0.0818
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2441
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): 2.59E-005 Pa (1.94E-007 mm Hg)
Log Koa (Koawin est ): 12.069
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.116
Octanol/air (Koa) model: 0.288
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.807
Mackay model : 0.903
Octanol/air (Koa) model: 0.958
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 184.6651 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.695 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.274998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.449 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.855 (Junge-Pankow, Mackay avg)
0.958 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.507E+004 L/kg (MCI method)
Log Koc: 4.545 (MCI method)
Koc : 1.418E+004 L/kg (Kow method)
Log Koc: 4.152 (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 = 3.395 (BCF = 2481 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1788 days (HL = 0.6626 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.408 (BCF = 255.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.413 (BAF = 258.6)
log Kow used: 5.65 (estimated)
Volatilization from Water:
Henry LC: 9.33E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.084E+005 hours (4517 days)
Half-Life from Model Lake : 1.183E+006 hours (4.928E+004 days)
Removal In Wastewater Treatment:
Total removal: 89.90 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.15 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 0.0139 0.423 1000
Water 12.2 900 1000
Soil 64.2 1.8e+003 1000
Sediment 23.6 8.1e+003 0
Persistence Time: 1.39e+003 hr