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CAS Num: 055066-54-1
SMILES : O=C(OC(C(CC1C2)(C2)C)C1(C)C)c(cccc3)c3
CHEM : Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, benzoate
MOL FOR: C17 H22 O2
MOL WT : 258.36
------------------------------ 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) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 325.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.4E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0125 (Modified Grain method)
Subcooled liquid VP: 0.000509 mm Hg (25 deg C, Mod-Grain method)
: 0.0678 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6179
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.94339 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.64E-005 atm-m3/mole (8.76E+000 Pa-m3/mole)
Group Method: 1.47E-005 atm-m3/mole (1.49E+000 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: 5.172E-005 atm-m3/mole (5.240E+000 Pa-m3/mole)
VP: 9.4E-005 mm Hg (source: MPBPVP)
WS: 0.618 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: -2.452 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5590
Biowin2 (Non-Linear Model) : 0.8547
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3662 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4020 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5489
Biowin6 (MITI Non-Linear Model): 0.3591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4393
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): 0.0679 Pa (0.000509 mm Hg)
Log Koa (Koawin est ): 7.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.42E-005
Octanol/air (Koa) model: 1.42E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00159
Mackay model : 0.00352
Octanol/air (Koa) model: 0.00113
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.1509 E-12 cm3/molecule-sec
Half-Life = 1.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.026 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00256 (Junge-Pankow, Mackay avg)
0.00113 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9115 L/kg (MCI method)
Log Koc: 3.960 (MCI method)
Koc : 6261 L/kg (Kow method)
Log Koc: 3.797 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.983E-002 L/mol-sec
Kb Half-Life at pH 8: 268.895 days
Kb Half-Life at pH 7: 7.362 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.172 (BCF = 1485 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0735 days (HL = 1.184 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.670 (BCF = 468.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.677 (BAF = 475.3)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 65.66 hours (2.736 days)
Half-Life from Model Lake : 851.1 hours (35.46 days)
Removal In Wastewater Treatment:
Total removal: 85.39 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.58 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.885 28.1 1000
Water 15.1 900 1000
Soil 76 1.8e+003 1000
Sediment 7.93 8.1e+003 0
Persistence Time: 1.14e+003 hr