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CAS Number: 125-12-2
SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)C
CHEM : Bicyclo 2.2.1 heptan-2-ol, 1,7,7-trimethyl-, acetate, exo-
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.86
Log Kow (Exper. database match) = 4.30
Exper. Ref: SIMONICH,SL ET AL. (2000)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 225.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.107 (Modified Grain method)
VP (Pa, 25 deg C) : 14.3 (Modified Grain method)
MP (exp database): 29 deg C
BP (exp database): 221 deg C
VP (exp database): 2.28E-01 mm Hg (3.04E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.25 mm Hg (25 deg C, exp database VP )
: 33.3 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.721
log Kow used: 4.30 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.514 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.37E-004 atm-m3/mole (4.42E+001 Pa-m3/mole)
Group Method: 9.52E-005 atm-m3/mole (9.64E+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: 2.843E-003 atm-m3/mole (2.881E+002 Pa-m3/mole)
VP: 0.107 mm Hg (source: MPBPVP)
WS: 9.72 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (exp database)
Log Kaw used: -1.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4604
Biowin2 (Non-Linear Model) : 0.7015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4814 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4866 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6929
Biowin6 (MITI Non-Linear Model): 0.6528
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2600
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): 33.3 Pa (0.25 mm Hg)
Log Koa (Koawin est ): 6.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-008
Octanol/air (Koa) model: 2.74E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.25E-006
Mackay model : 7.2E-006
Octanol/air (Koa) model: 2.19E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.7412 E-12 cm3/molecule-sec
Half-Life = 1.382 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.580 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.23E-006 (Junge-Pankow, Mackay avg)
2.19E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 423.7 L/kg (MCI method)
Log Koc: 2.627 (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 : 9.548E-002 L/mol-sec
Kb Half-Life at pH 8: 84.020 days
Kb Half-Life at pH 7: 2.300 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.504 (BCF = 319.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1342 days (HL = 0.7342 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.432 (BCF = 270.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.432 (BAF = 270.4)
log Kow used: 4.30 (expkow database)
Volatilization from Water:
Henry LC: 9.52E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 10.05 hours
Half-Life from Model Lake : 227.1 hours (9.461 days)
Removal In Wastewater Treatment:
Total removal: 47.09 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 44.17 percent
Total to Air: 2.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.08 18.5 1000
Water 16 900 1000
Soil 82.6 1.8e+003 1000
Sediment 0.376 8.1e+003 0
Persistence Time: 897 hr