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CAS Number: 128119-70-0
SMILES : CC(COC1CC2CCC1(C)C2(C)C)CO
CHEM : 2-methyl-3-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]propan-1-ol
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ 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) = 3.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.23E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00964 (Modified Grain method)
Subcooled liquid VP: 0.00022 mm Hg (25 deg C, Mod-Grain method)
: 0.0294 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 108.6
log Kow used: 3.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 244.32 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-007 atm-m3/mole (1.86E-002 Pa-m3/mole)
Group Method: 1.51E-008 atm-m3/mole (1.53E-003 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: 1.983E-007 atm-m3/mole (2.009E-002 Pa-m3/mole)
VP: 7.23E-005 mm Hg (source: MPBPVP)
WS: 109 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.49 (KowWin est)
Log Kaw used: -5.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.614
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0833
Biowin2 (Non-Linear Model) : 0.0026
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4260 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3340 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4704
Biowin6 (MITI Non-Linear Model): 0.2638
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6702
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): 0.0293 Pa (0.00022 mm Hg)
Log Koa (Koawin est ): 8.614
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000102
Octanol/air (Koa) model: 0.000101
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00368
Mackay model : 0.00812
Octanol/air (Koa) model: 0.00801
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.8396 E-12 cm3/molecule-sec
Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.581 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0059 (Junge-Pankow, Mackay avg)
0.00801 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 188.6 L/kg (MCI method)
Log Koc: 2.276 (MCI method)
Koc : 225.7 L/kg (Kow method)
Log Koc: 2.353 (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 = 1.967 (BCF = 92.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0713 days (HL = 1.179 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.291 (BCF = 195.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.291 (BAF = 195.6)
log Kow used: 3.49 (estimated)
Volatilization from Water:
Henry LC: 1.51E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.834E+004 hours (2431 days)
Half-Life from Model Lake : 6.365E+005 hours (2.652E+004 days)
Removal In Wastewater Treatment:
Total removal: 12.81 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.62 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0874 7.16 1000
Water 16.6 900 1000
Soil 83.2 1.8e+003 1000
Sediment 0.185 8.1e+003 0
Persistence Time: 1.41e+003 hr