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CAS Number: 168564-54-3
SMILES : CC1=CCC2(CC1C2(C)C)O
CHEM : 4,7,7-trimethylbicyclo[3.1.1]hept-3-en-1-ol
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 2.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0373 (Modified Grain method)
VP (Pa, 25 deg C) : 4.97 (Modified Grain method)
Subcooled liquid VP: 0.0425 mm Hg (25 deg C, Mod-Grain method)
: 5.67 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1042
log Kow used: 2.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 988.71 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.96E-006 atm-m3/mole (7.05E-001 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: 7.171E-006 atm-m3/mole (7.266E-001 Pa-m3/mole)
VP: 0.0373 mm Hg (source: MPBPVP)
WS: 1.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (KowWin est)
Log Kaw used: -3.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.316
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3072
Biowin2 (Non-Linear Model) : 0.0692
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4385 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3212 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4538
Biowin6 (MITI Non-Linear Model): 0.3450
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3452
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): 5.67 Pa (0.0425 mm Hg)
Log Koa (Koawin est ): 6.316
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.29E-007
Octanol/air (Koa) model: 5.08E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.91E-005
Mackay model : 4.24E-005
Octanol/air (Koa) model: 4.07E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.1039 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.379 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.07E-005 (Junge-Pankow, Mackay avg)
4.07E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.87 L/kg (MCI method)
Log Koc: 1.874 (MCI method)
Koc : 111.1 L/kg (Kow method)
Log Koc: 2.046 (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 = 1.492 (BCF = 31.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0128 days (HL = 1.03 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.735 (BCF = 54.35)
Log BAF Arnot-Gobas method (upper trophic) = 1.735 (BAF = 54.35)
log Kow used: 2.77 (estimated)
Volatilization from Water:
Henry LC: 6.96E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 105.1 hours (4.377 days)
Half-Life from Model Lake : 1249 hours (52.06 days)
Removal In Wastewater Treatment:
Total removal: 4.52 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.03 percent
Total to Air: 0.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0329 0.519 1000
Water 26.4 900 1000
Soil 73.4 1.8e+003 1000
Sediment 0.145 8.1e+003 0
Persistence Time: 839 hr