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CAS Number: 62696-17-7
SMILES : CC1=CC2=C(CC1)C(CCC2)(C)C
CHEM :
MOL FOR: C13 H20
MOL WT : 176.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0737 (Modified Grain method)
VP (Pa, 25 deg C) : 9.82 (Modified Grain method)
Subcooled liquid VP: 0.0954 mm Hg (25 deg C, Mod-Grain method)
: 12.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1907
log Kow used: 5.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.9459 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.45E-001 atm-m3/mole (4.51E+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: 8.965E-002 atm-m3/mole (9.084E+003 Pa-m3/mole)
VP: 0.0737 mm Hg (source: MPBPVP)
WS: 0.191 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.79 (KowWin est)
Log Kaw used: 1.260 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4797
Biowin2 (Non-Linear Model) : 0.2283
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5974 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4399 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3613
Biowin6 (MITI Non-Linear Model): 0.2900
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4105
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8925
BioHC Half-Life (days) : 78.0780
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 12.7 Pa (0.0954 mm Hg)
Log Koa (Koawin est ): 4.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E-007
Octanol/air (Koa) model: 8.32E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.52E-006
Mackay model : 1.89E-005
Octanol/air (Koa) model: 6.65E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 291.7431 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.397 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.141 Min
Fraction sorbed to airborne particulates (phi):
1.37E-005 (Junge-Pankow, Mackay avg)
6.65E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5980 L/kg (MCI method)
Log Koc: 3.777 (MCI method)
Koc : 1.059E+005 L/kg (Kow method)
Log Koc: 5.025 (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 = 3.485 (BCF = 3054 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4539 days (HL = 28.44 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.840 (BCF = 6912)
Log BAF Arnot-Gobas method (upper trophic) = 4.907 (BAF = 8.07e+004)
log Kow used: 5.79 (estimated)
Volatilization from Water:
Henry LC: 0.445 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.357 hours
Half-Life from Model Lake : 126.1 hours (5.256 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.33 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 59.98 percent
Total to Air: 39.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0172 0.0186 1000
Water 60 900 1000
Soil 19.9 1.8e+003 1000
Sediment 20.1 8.1e+003 0
Persistence Time: 132 hr