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CAS Number: 4747-61-9
SMILES : OCCC(C(CC1C2)C1(C)C)C2
CHEM : Bicyclo 3.1.1 heptane-2-ethanol, 6,6-dimethyl-
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00333 (Modified Grain method)
VP (Pa, 25 deg C) : 0.444 (Modified Grain method)
Subcooled liquid VP: 0.00446 mm Hg (25 deg C, Mod-Grain method)
: 0.595 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 263.2
log Kow used: 3.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 160.14 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.90E-006 atm-m3/mole (9.02E-001 Pa-m3/mole)
Group Method: 3.01E-006 atm-m3/mole (3.05E-001 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: 2.801E-006 atm-m3/mole (2.839E-001 Pa-m3/mole)
VP: 0.00333 mm Hg (source: MPBPVP)
WS: 263 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (KowWin est)
Log Kaw used: -3.439 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.819
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6422
Biowin2 (Non-Linear Model) : 0.5034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7751 (weeks )
Biowin4 (Primary Survey Model) : 3.5810 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6364
Biowin6 (MITI Non-Linear Model): 0.5719
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2858
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.595 Pa (0.00446 mm Hg)
Log Koa (Koawin est ): 6.819
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.04E-006
Octanol/air (Koa) model: 1.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000182
Mackay model : 0.000403
Octanol/air (Koa) model: 0.000129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.7620 E-12 cm3/molecule-sec
Half-Life = 0.725 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.695 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000293 (Junge-Pankow, Mackay avg)
0.000129 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 170.6 L/kg (MCI method)
Log Koc: 2.232 (MCI method)
Koc : 241.7 L/kg (Kow method)
Log Koc: 2.383 (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 v3.01):
Log BCF from regression-based method = 1.897 (BCF = 78.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2231 days (HL = 1.672 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.271 (BCF = 186.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.271 (BAF = 186.7)
log Kow used: 3.38 (estimated)
Volatilization from Water:
Henry LC: 3.01E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 253.7 hours (10.57 days)
Half-Life from Model Lake : 2876 hours (119.8 days)
Removal In Wastewater Treatment:
Total removal: 10.72 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.40 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.46 17.4 1000
Water 26.4 360 1000
Soil 71.9 720 1000
Sediment 0.224 3.24e+003 0
Persistence Time: 456 hr