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CAS Num: 004057-31-2
SMILES : C(C(C1)C2(C)C)C(C1)(C)C2OC(=O)C
CHEM : BICYCLO[2.2.1]HEPTAN-2-OL, 1,3,3-TRIMETHYL-, ACETATE, ENDO-
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.0752 (Modified Grain method)
VP (Pa, 25 deg C) : 10 (Modified Grain method)
Subcooled liquid VP: 0.0907 mm Hg (25 deg C, Mod-Grain method)
: 12.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 23.23
log Kow used: 3.86 (estimated)
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: 8.361E-004 atm-m3/mole (8.472E+001 Pa-m3/mole)
VP: 0.0752 mm Hg (source: MPBPVP)
WS: 23.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -1.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.608
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): 12.1 Pa (0.0907 mm Hg)
Log Koa (Koawin est ): 5.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-007
Octanol/air (Koa) model: 9.95E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.96E-006
Mackay model : 1.98E-005
Octanol/air (Koa) model: 7.96E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4156 E-12 cm3/molecule-sec
Half-Life = 1.442 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.308 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.44E-005 (Junge-Pankow, Mackay avg)
7.96E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 415.7 L/kg (MCI method)
Log Koc: 2.619 (MCI method)
Koc : 987.6 L/kg (Kow method)
Log Koc: 2.995 (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 = 2.212 (BCF = 162.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2704 days (HL = 0.5366 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.242 (BCF = 174.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.242 (BAF = 174.7)
log Kow used: 3.86 (estimated)
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: 27.20 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 23.38 percent
Total to Air: 3.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.7 34.6 1000
Water 16 900 1000
Soil 81.9 1.8e+003 1000
Sediment 0.369 8.1e+003 0
Persistence Time: 902 hr