SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)CC
CHEM : Bicyclo 2.2.1 heptan-2-ol, 4,7,7-trimethyl-, propanoate, exo-
CAS NUM: 002756-56-1
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 0.0359 mm Hg (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 v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.80E-004 atm-m3/mole
Group Method: 1.34E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.718E-004 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 980.2
Log Koc: 2.991
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.648 (BCF = 444.6)
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: 13.74 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 1.29 31.5 1000
Water 11.8 900 1000
Soil 80.6 1.8e+003 1000
Sediment 6.28 8.1e+003 0
Persistence Time: 1.06e+003 hr