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CAS Number: 42594-17-2
SMILES : O=C(OCC(C(C(CC1C2)C2)C1C3)(C3)COC(=O)C=C)C=C
CHEM : 2-Propenoic acid, (octahydro-4,7-methano-1H-indene-5,?-diyl)bis(methy
lene) ester
MOL FOR: C18 H24 O4
MOL WT : 304.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000147 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0196 (Modified Grain method)
Subcooled liquid VP: 0.00024 mm Hg (25 deg C, Mod-Grain method)
: 0.032 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.681
log Kow used: 4.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.59914 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-007 atm-m3/mole (2.28E-002 Pa-m3/mole)
Group Method: 1.12E-009 atm-m3/mole (1.13E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.196E-005 atm-m3/mole (2.225E+000 Pa-m3/mole)
VP: 0.000147 mm Hg (source: MPBPVP)
WS: 2.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.26 (KowWin est)
Log Kaw used: -5.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.296
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7671
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5948 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7131 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8460
Biowin6 (MITI Non-Linear Model): 0.6736
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0141
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): 0.032 Pa (0.00024 mm Hg)
Log Koa (Koawin est ): 9.296
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.38E-005
Octanol/air (Koa) model: 0.000485
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00337
Mackay model : 0.00744
Octanol/air (Koa) model: 0.0374
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.1972 E-12 cm3/molecule-sec
Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.986 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
Half-Life = 3.274 Days (at 7E11 mol/cm3)
Half-Life = 78.583 Hrs
Fraction sorbed to airborne particulates (phi):
0.00541 (Junge-Pankow, Mackay avg)
0.0374 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3371 L/kg (MCI method)
Log Koc: 3.528 (MCI method)
Koc : 1413 L/kg (Kow method)
Log Koc: 3.150 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.614E-002 L/mol-sec
Kb Half-Life at pH 8: 1.361 years
Kb Half-Life at pH 7: 13.607 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.476 (BCF = 298.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0081 days (HL = 0.09816 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.619 (BCF = 41.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.619 (BAF = 41.58)
log Kow used: 4.26 (estimated)
Volatilization from Water:
Henry LC: 1.12E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.12E+005 hours (3.8E+004 days)
Half-Life from Model Lake : 9.95E+006 hours (4.146E+005 days)
Removal In Wastewater Treatment:
Total removal: 43.12 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.69 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 0.00792 7.24 1000
Water 11.2 900 1000
Soil 86.6 1.8e+003 1000
Sediment 2.17 8.1e+003 0
Persistence Time: 1.84e+003 hr