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CAS Number: 2226-03-1
SMILES : O=C(OCC=C(C(CC1C2)C2)C1(C)C)C
CHEM : Ethanol, 2-(3,3-dimethylbicyclo 2.2.1 hept-2-ylidene)-, acetate
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ 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) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 260.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00844 (Modified Grain method)
VP (Pa, 25 deg C) : 1.13 (Modified Grain method)
Subcooled liquid VP: 0.0154 mm Hg (25 deg C, Mod-Grain method)
: 2.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.429
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.352 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.02E-004 atm-m3/mole (6.10E+001 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: 2.744E-004 atm-m3/mole (2.781E+001 Pa-m3/mole)
VP: 0.00844 mm Hg (source: MPBPVP)
WS: 8.43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -1.609 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.909
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6386
Biowin2 (Non-Linear Model) : 0.9174
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6669 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6227 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6447
Biowin6 (MITI Non-Linear Model): 0.5804
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1063
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): 2.05 Pa (0.0154 mm Hg)
Log Koa (Koawin est ): 5.909
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E-006
Octanol/air (Koa) model: 1.99E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.28E-005
Mackay model : 0.000117
Octanol/air (Koa) model: 1.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.8395 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.368 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
8.48E-005 (Junge-Pankow, Mackay avg)
1.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 911.4 L/kg (MCI method)
Log Koc: 2.960 (MCI method)
Koc : 1730 L/kg (Kow method)
Log Koc: 3.238 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.504 (BCF = 319.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0115 days (HL = 1.027 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.554 (BCF = 358.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.555 (BAF = 358.7)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 0.000602 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.876 hours
Half-Life from Model Lake : 152.4 hours (6.35 days)
Removal In Wastewater Treatment:
Total removal: 53.75 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 41.88 percent
Total to Air: 11.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.17 1.58 1000
Water 12.7 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.641 8.1e+003 0
Persistence Time: 757 hr