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CAS Number: 1845-30-3
SMILES : CC1=CC(C2CC1C2(C)C)O
CHEM : (1R,2R,5R)-4,7,7-trimethylbicyclo[3.1.1]hept-3-en-2-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) = 2.73
Log Kow (Exper. database match) = 3.16
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00792 (Modified Grain method)
VP (Pa, 25 deg C) : 1.06 (Modified Grain method)
MP (exp database): 65 deg C
Subcooled liquid VP: 0.0188 mm Hg (25 deg C, Mod-Grain method)
: 2.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 480.4
log Kow used: 3.16 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 701.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
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: 3.302E-006 atm-m3/mole (3.346E-001 Pa-m3/mole)
VP: 0.00792 mm Hg (source: MPBPVP)
WS: 480 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (exp database)
Log Kaw used: -3.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.706
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) : 0.5525
Biowin6 (MITI Non-Linear Model): 0.3702
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3207
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): 2.51 Pa (0.0188 mm Hg)
Log Koa (Koawin est ): 6.706
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-006
Octanol/air (Koa) model: 1.25E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.32E-005
Mackay model : 9.57E-005
Octanol/air (Koa) model: 9.98E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.0905 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.309 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):
6.95E-005 (Junge-Pankow, Mackay avg)
9.98E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 80.34 L/kg (MCI method)
Log Koc: 1.905 (MCI method)
Koc : 182.6 L/kg (Kow method)
Log Koc: 2.262 (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 = 1.752 (BCF = 56.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2996 days (HL = 1.994 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.113 (BCF = 129.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.114 (BAF = 129.9)
log Kow used: 3.16 (expkow database)
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: 7.66 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.15 percent
Total to Air: 0.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0611 0.514 1000
Water 28.9 360 1000
Soil 70.9 720 1000
Sediment 0.147 3.24e+003 0
Persistence Time: 424 hr