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CAS Number: 3310-03-0
SMILES : C(C1C(=C2)C)C1(C2O)C(C)C
CHEM : 3-THUJEN-2-OL, STEREOISOMER
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 213.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0285 (Modified Grain method)
VP (Pa, 25 deg C) : 3.8 (Modified Grain method)
Subcooled liquid VP: 0.0299 mm Hg (25 deg C, Mod-Grain method)
: 3.99 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 570.7
log Kow used: 3.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 701.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 1.000E-005 atm-m3/mole (1.014E+000 Pa-m3/mole)
VP: 0.0285 mm Hg (source: MPBPVP)
WS: 571 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (KowWin est)
Log Kaw used: -3.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.616
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) : 0.4894
Biowin6 (MITI Non-Linear Model): 0.3772
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1154
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): 3.99 Pa (0.0299 mm Hg)
Log Koa (Koawin est ): 6.616
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.53E-007
Octanol/air (Koa) model: 1.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.72E-005
Mackay model : 6.02E-005
Octanol/air (Koa) model: 8.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.3077 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.347 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):
4.37E-005 (Junge-Pankow, Mackay avg)
8.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 85.86 L/kg (MCI method)
Log Koc: 1.934 (MCI method)
Koc : 162.8 L/kg (Kow method)
Log Koc: 2.212 (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 = 1.694 (BCF = 49.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0689 days (HL = 1.172 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.999 (BCF = 99.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.999 (BAF = 99.82)
log Kow used: 3.07 (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: 6.69 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.19 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 0.517 1000
Water 28.7 360 1000
Soil 71.1 720 1000
Sediment 0.152 3.24e+003 0
Persistence Time: 426 hr