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CAS Num: 016982-00-6
SMILES : c(cc(c1)C(CC2)(C(C2)(C)C)C)c(c1)C
CHEM : BENZENE, 1-METHYL-4-(1,2,2-TRIMETHYLCYCLOPENTYL)-, (R)-
MOL FOR: C15 H22
MOL WT : 202.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 6.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 264.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0058 (Modified Grain method)
VP (Pa, 25 deg C) : 0.773 (Modified Grain method)
Subcooled liquid VP: 0.0123 mm Hg (25 deg C, Mod-Grain method)
: 1.64 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2199
log Kow used: 6.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.50078 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.10E-002 atm-m3/mole (2.13E+003 Pa-m3/mole)
Group Method: 6.89E-003 atm-m3/mole (6.99E+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: 7.022E-003 atm-m3/mole (7.115E+002 Pa-m3/mole)
VP: 0.0058 mm Hg (source: MPBPVP)
WS: 0.22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.19 (KowWin est)
Log Kaw used: -0.066 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.256
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3380
Biowin2 (Non-Linear Model) : 0.0610
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2529 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1804 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3802
Biowin6 (MITI Non-Linear Model): 0.2765
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1846
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.9353
BioHC Half-Life (days) : 86.1686
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.64 Pa (0.0123 mm Hg)
Log Koa (Koawin est ): 6.256
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-006
Octanol/air (Koa) model: 4.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-005
Mackay model : 0.000146
Octanol/air (Koa) model: 3.54E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4575 E-12 cm3/molecule-sec
Half-Life = 1.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.571 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000106 (Junge-Pankow, Mackay avg)
3.54E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.683E+004 L/kg (MCI method)
Log Koc: 4.226 (MCI method)
Koc : 2.355E+005 L/kg (Kow method)
Log Koc: 5.372 (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 = 3.752 (BCF = 5644 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0026 days (HL = 10.06 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.447 (BCF = 2798)
Log BAF Arnot-Gobas method (upper trophic) = 4.277 (BAF = 1.89e+004)
log Kow used: 6.19 (estimated)
Volatilization from Water:
Henry LC: 0.00689 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.572 hours
Half-Life from Model Lake : 136.4 hours (5.684 days)
Removal In Wastewater Treatment:
Total removal: 93.35 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 89.54 percent
Total to Air: 3.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.75 27.1 1000
Water 9.1 900 1000
Soil 80.9 1.8e+003 1000
Sediment 8.22 8.1e+003 0
Persistence Time: 906 hr