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CAS Num: 020279-25-8
SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)CC
CHEM : Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, propanoate
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 244.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0236 (Modified Grain method)
VP (Pa, 25 deg C) : 3.15 (Modified Grain method)
Subcooled liquid VP: 0.0359 mm Hg (25 deg C, Mod-Grain method)
: 4.79 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.491
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.228 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.80E-004 atm-m3/mole (5.87E+001 Pa-m3/mole)
Group Method: 1.34E-004 atm-m3/mole (1.36E+001 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: 8.718E-004 atm-m3/mole (8.834E+001 Pa-m3/mole)
VP: 0.0236 mm Hg (source: MPBPVP)
WS: 7.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -1.625 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.975
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4537
Biowin2 (Non-Linear Model) : 0.6582
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4504 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4664 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7005
Biowin6 (MITI Non-Linear Model): 0.6584
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2340
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): 4.79 Pa (0.0359 mm Hg)
Log Koa (Koawin est ): 5.975
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.27E-007
Octanol/air (Koa) model: 2.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.26E-005
Mackay model : 5.01E-005
Octanol/air (Koa) model: 1.85E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1559 E-12 cm3/molecule-sec
Half-Life = 1.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.737 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.64E-005 (Junge-Pankow, Mackay avg)
1.85E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 808.3 L/kg (MCI method)
Log Koc: 2.908 (MCI method)
Koc : 1843 L/kg (Kow method)
Log Koc: 3.266 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.059E-002 L/mol-sec
Kb Half-Life at pH 8: 99.536 days
Kb Half-Life at pH 7: 2.725 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.536 (BCF = 343.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1312 days (HL = 0.7392 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.440 (BCF = 275.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.440 (BAF = 275.6)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 0.000134 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.816 hours
Half-Life from Model Lake : 206.9 hours (8.62 days)
Removal In Wastewater Treatment:
Total removal: 50.24 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 46.61 percent
Total to Air: 3.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.57 31.5 1000
Water 14.1 900 1000
Soil 83.7 1.8e+003 1000
Sediment 0.628 8.1e+003 0
Persistence Time: 931 hr