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CAS Number: 11053-21-7
SMILES : CC=C(C)C(=O)OC1C=C(CCC2(C1(C(=O)CC2C(C)C)C)O)C
CHEM :
MOL FOR: C20 H30 O4
MOL WT : 334.46
------------------------------ 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) = 3.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 410.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 151.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.57E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.09E-007 (Modified Grain method)
Subcooled liquid VP: 8.92E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.19E-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): 12.07
log Kow used: 3.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 77.341 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Ketone alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.38E-011 atm-m3/mole (3.42E-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: 1.666E-010 atm-m3/mole (1.688E-005 Pa-m3/mole)
VP: 4.57E-009 mm Hg (source: MPBPVP)
WS: 12.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.88 (KowWin est)
Log Kaw used: -8.860 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.740
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4015
Biowin2 (Non-Linear Model) : 0.1736
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1535 (months )
Biowin4 (Primary Survey Model) : 3.2651 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3621
Biowin6 (MITI Non-Linear Model): 0.0739
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1239
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): 1.19E-005 Pa (8.92E-008 mm Hg)
Log Koa (Koawin est ): 12.740
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.252
Octanol/air (Koa) model: 1.35
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.901
Mackay model : 0.953
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 161.9182 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.793 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.927 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 425.1 L/kg (MCI method)
Log Koc: 2.628 (MCI method)
Koc : 616.3 L/kg (Kow method)
Log Koc: 2.790 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.537E-005 L/mol-sec
Kb Half-Life at pH 8: 484.052 years
Kb Half-Life at pH 7: 4840.518 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.227 (BCF = 168.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3009 days (HL = 0.5001 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.224 (BCF = 167.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.224 (BAF = 167.4)
log Kow used: 3.88 (estimated)
Volatilization from Water:
Henry LC: 3.38E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.168E+007 hours (1.32E+006 days)
Half-Life from Model Lake : 3.456E+008 hours (1.44E+007 days)
Removal In Wastewater Treatment:
Total removal: 24.90 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.62 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 0.00177 0.406 1000
Water 11.4 1.44e+003 1000
Soil 88.3 2.88e+003 1000
Sediment 0.296 1.3e+004 0
Persistence Time: 2.43e+003 hr