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CAS Number: 1460-96-4
SMILES : c(cc(c1CC2C)C(C)C)c(C)c1CC2
CHEM : CADINA-1(10),6,8-TRIENE
MOL FOR: C15 H22
MOL WT : 202.34
------------------------------ 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) = 6.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 275.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00432 (Modified Grain method)
VP (Pa, 25 deg C) : 0.577 (Modified Grain method)
Subcooled liquid VP: 0.00705 mm Hg (25 deg C, Mod-Grain method)
: 0.94 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.152
log Kow used: 6.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.24498 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-002 atm-m3/mole (1.47E+003 Pa-m3/mole)
Group Method: 7.05E-003 atm-m3/mole (7.15E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.567E-003 atm-m3/mole (7.667E+002 Pa-m3/mole)
VP: 0.00432 mm Hg (source: MPBPVP)
WS: 0.152 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.38 (KowWin est)
Log Kaw used: -0.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.607
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8699
Biowin2 (Non-Linear Model) : 0.9201
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4526 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2817 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0803
Biowin6 (MITI Non-Linear Model): 0.0698
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3708
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3715
BioHC Half-Life (days) : 2.3521
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.94 Pa (0.00705 mm Hg)
Log Koa (Koawin est ): 6.607
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.19E-006
Octanol/air (Koa) model: 9.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000115
Mackay model : 0.000255
Octanol/air (Koa) model: 7.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.7674 E-12 cm3/molecule-sec
Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.622 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000185 (Junge-Pankow, Mackay avg)
7.94E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.981E+004 L/kg (MCI method)
Log Koc: 4.297 (MCI method)
Koc : 3.442E+005 L/kg (Kow method)
Log Koc: 5.537 (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 = 3.875 (BCF = 7506 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8402 days (HL = 6.922 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.251 (BCF = 1782)
Log BAF Arnot-Gobas method (upper trophic) = 3.999 (BAF = 9983)
log Kow used: 6.38 (estimated)
Volatilization from Water:
Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.57 hours
Half-Life from Model Lake : 136.4 hours (5.683 days)
Removal In Wastewater Treatment:
Total removal: 93.59 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 90.75 percent
Total to Air: 2.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.707 9.24 1000
Water 9.08 900 1000
Soil 80.9 1.8e+003 1000
Sediment 9.28 8.1e+003 0
Persistence Time: 924 hr