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CAS Number: 992-20-1
SMILES : CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)c6ccoc6)C)C)CC(=O)O
C)C)C)OC(=O)C
CHEM :
MOL FOR: C34 H44 O9
MOL WT : 596.72
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 580.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 250.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.67E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16E-010 (Modified Grain method)
Subcooled liquid VP: 2.43E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.23E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003284
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1477 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Methacrylates
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.99E-015 atm-m3/mole (6.07E-010 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: 2.073E-010 atm-m3/mole (2.100E-005 Pa-m3/mole)
VP: 8.67E-013 mm Hg (source: MPBPVP)
WS: 0.00328 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.52 (KowWin est)
Log Kaw used: -12.611 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.131
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2058
Biowin2 (Non-Linear Model) : 0.0092
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5726 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1254 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3940
Biowin6 (MITI Non-Linear Model): 0.0048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3012
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): 3.24E-008 Pa (2.43E-010 mm Hg)
Log Koa (Koawin est ): 18.131
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 92.6
Octanol/air (Koa) model: 3.32E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 290.5465 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.506 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 55.453121 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 29.759 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.125E+006 L/kg (MCI method)
Log Koc: 6.853 (MCI method)
Koc : 4634 L/kg (Kow method)
Log Koc: 3.666 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec
Kb Half-Life at pH 8: 160.304 days
Kb Half-Life at pH 7: 4.389 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.307 (BCF = 2027 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4666 days (HL = 0.3415 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.134 (BCF = 136.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.135 (BAF = 136.5)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 5.99E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.388E+011 hours (9.949E+009 days)
Half-Life from Model Lake : 2.605E+012 hours (1.085E+011 days)
Removal In Wastewater Treatment:
Total removal: 88.53 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.78 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 3.29e-005 0.318 1000
Water 0.596 4.32e+003 1000
Soil 52.4 8.64e+003 1000
Sediment 47 3.89e+004 0
Persistence Time: 1.48e+004 hr