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CAS Number: 24048-40-6
SMILES : CC1=CCC2(CC=CC(C23C1C3)(C)C)C
CHEM : thujopsadiene
MOL FOR: C15 H22
MOL WT : 202.34
------------------------------ 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) = 5.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 243.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0358 (Modified Grain method)
VP (Pa, 25 deg C) : 4.77 (Modified Grain method)
Subcooled liquid VP: 0.0603 mm Hg (25 deg C, Mod-Grain method)
: 8.04 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1118
log Kow used: 5.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.36202 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.04E-001 atm-m3/mole (3.08E+004 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: 8.525E-002 atm-m3/mole (8.638E+003 Pa-m3/mole)
VP: 0.0358 mm Hg (source: MPBPVP)
WS: 0.112 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.91 (KowWin est)
Log Kaw used: 1.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0994
Biowin2 (Non-Linear Model) : 0.0065
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1157 (months )
Biowin4 (Primary Survey Model) : 3.0955 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4049
Biowin6 (MITI Non-Linear Model): 0.2018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0261
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 4.0089
BioHC Half-Life (days) : 10207.4932
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.04 Pa (0.0603 mm Hg)
Log Koa (Koawin est ): 4.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.73E-007
Octanol/air (Koa) model: 1.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-005
Mackay model : 2.98E-005
Octanol/air (Koa) model: 1.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.3224 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.877 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.389 Min
Fraction sorbed to airborne particulates (phi):
2.17E-005 (Junge-Pankow, Mackay avg)
1.29E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.631E+004 L/kg (MCI method)
Log Koc: 4.212 (MCI method)
Koc : 1.346E+005 L/kg (Kow method)
Log Koc: 5.129 (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 = 3.564 (BCF = 3662 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0899 days (HL = 12.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.565 (BCF = 3677)
Log BAF Arnot-Gobas method (upper trophic) = 4.283 (BAF = 1.918e+004)
log Kow used: 5.91 (estimated)
Volatilization from Water:
Henry LC: 0.304 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.454 hours
Half-Life from Model Lake : 135.1 hours (5.631 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.90 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 62.45 percent
Total to Air: 36.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.194 0.46 1000
Water 29.8 1.44e+003 1000
Soil 34.4 2.88e+003 1000
Sediment 35.6 1.3e+004 0
Persistence Time: 286 hr