SMILES : OCC(C(CC1C2)C1(C)C)=C2
CHEM : Bicyclo 3.1.1 hept-2-ene-2-methanol, 6,6-dimethyl-
CAS NUM: 000515-00-4
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 2.80
Log Kow (Exper. database match) = 3.22
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 232.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0137 (Modified Grain method)
BP (exp database): 221.5 deg C
Subcooled liquid VP: 0.0182 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): 426.9
log Kow used: 3.22 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 673.21 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.96E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.428E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.22 (exp database)
Log Kaw used: -3.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.766
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6499
Biowin2 (Non-Linear Model) : 0.5601
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8106 (weeks )
Biowin4 (Primary Survey Model) : 3.6041 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6088
Biowin6 (MITI Non-Linear Model): 0.5609
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2668
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): 2.43 Pa (0.0182 mm Hg)
Log Koa (Koawin est ): 6.766
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-006
Octanol/air (Koa) model: 1.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.47E-005
Mackay model : 9.89E-005
Octanol/air (Koa) model: 0.000115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.0207 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.365 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): 7.18E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 70.37
Log Koc: 1.847
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.779 (BCF = 60.17)
log Kow used: 3.22 (expkow database)
Volatilization from Water:
Henry LC: 6.96E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 159.3 hours (6.637 days)
Half-Life from Model Lake : 1249 hours (52.06 days)
Removal In Wastewater Treatment:
Total removal: 8.41 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.90 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0558 0.518 1000
Water 24.8 360 1000
Soil 74.5 720 1000
Sediment 0.63 3.24e+003 0
Persistence Time: 455 hr