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CAS Num: 052557-97-8
SMILES : O=C(C1C2C(CC(C2)C1)(C)C)OC
CHEM : Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 216.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.153 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 66.57
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 92.562 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.29E-004 atm-m3/mole (3.33E+001 Pa-m3/mole)
Group Method: 6.58E-005 atm-m3/mole (6.67E+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: 5.512E-004 atm-m3/mole (5.585E+001 Pa-m3/mole)
VP: 0.153 mm Hg (source: MPBPVP)
WS: 66.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -1.871 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.271
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6510
Biowin2 (Non-Linear Model) : 0.9414
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6603 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6790
Biowin6 (MITI Non-Linear Model): 0.6198
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1933
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): 18.9 Pa (0.142 mm Hg)
Log Koa (Koawin est ): 5.271
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-007
Octanol/air (Koa) model: 4.58E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.72E-006
Mackay model : 1.27E-005
Octanol/air (Koa) model: 3.67E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.4793 E-12 cm3/molecule-sec
Half-Life = 1.651 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.809 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.2E-006 (Junge-Pankow, Mackay avg)
3.67E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 283.8 L/kg (MCI method)
Log Koc: 2.453 (MCI method)
Koc : 549.7 L/kg (Kow method)
Log Koc: 2.740 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.368E-002 L/mol-sec
Kb Half-Life at pH 8: 149.445 days
Kb Half-Life at pH 7: 4.092 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.913 (BCF = 81.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3079 days (HL = 0.4922 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.066 (BCF = 116.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.066 (BAF = 116.3)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 6.58E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.39 hours
Half-Life from Model Lake : 259.3 hours (10.8 days)
Removal In Wastewater Treatment:
Total removal: 13.80 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.61 percent
Total to Air: 3.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.8 39.6 1000
Water 17.7 900 1000
Soil 80.2 1.8e+003 1000
Sediment 0.285 8.1e+003 0
Persistence Time: 896 hr