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CAS Num: 090530-04-4
SMILES : C12C(OC(C)C)CC(C1)C(=C)C2
CHEM : 2-Propanol, reaction products with boron trifluoride and 5-ethylidene
bicyclo[2.2.1]hept-2-ene
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 192.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.744 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 99.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 60.02
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 141.91 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-003 atm-m3/mole (1.91E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.712E-003 atm-m3/mole (2.748E+002 Pa-m3/mole)
VP: 0.744 mm Hg (source: MPBPVP)
WS: 60 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -1.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.662
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3210
Biowin2 (Non-Linear Model) : 0.0583
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8231 (weeks )
Biowin4 (Primary Survey Model) : 3.5981 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2780
Biowin6 (MITI Non-Linear Model): 0.1126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1349
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): 90.8 Pa (0.681 mm Hg)
Log Koa (Koawin est ): 4.662
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.3E-008
Octanol/air (Koa) model: 1.13E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.19E-006
Mackay model : 2.64E-006
Octanol/air (Koa) model: 9.02E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.9262 E-12 cm3/molecule-sec
Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.606 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.92E-006 (Junge-Pankow, Mackay avg)
9.02E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 480 L/kg (MCI method)
Log Koc: 2.681 (MCI method)
Koc : 628.2 L/kg (Kow method)
Log Koc: 2.798 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.007 (BCF = 101.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5740 days (HL = 3.75 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.478 (BCF = 300.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.479 (BAF = 301.5)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 0.00189 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.715 hours
Half-Life from Model Lake : 126.8 hours (5.285 days)
Removal In Wastewater Treatment:
Total removal: 49.54 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 11.33 percent
Total to Air: 38.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.876 2.82 1000
Water 24.1 360 1000
Soil 74.6 720 1000
Sediment 0.458 3.24e+003 0
Persistence Time: 273 hr