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CAS Num: 030364-38-6

SMILES : c12C=CCC(C)(C)c1ccc(C)c2


MOL FOR: C13 H16

MOL WT : 172.27

------------------------------ 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) = 5.16

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 245.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.024 (Modified Grain method)

VP (Pa, 25 deg C) : 3.19 (Modified Grain method)

Subcooled liquid VP: 0.0339 mm Hg (25 deg C, Mod-Grain method)

: 4.52 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.348

log Kow used: 5.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.8062 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.10E-003 atm-m3/mole (4.15E+002 Pa-m3/mole)

Group Method: 6.29E-004 atm-m3/mole (6.37E+001 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: 2.317E-003 atm-m3/mole (2.348E+002 Pa-m3/mole)

VP: 0.024 mm Hg (source: MPBPVP)

WS: 2.35 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.16 (KowWin est)

Log Kaw used: -0.776 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.936

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5363

Biowin2 (Non-Linear Model) : 0.3581

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5315 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3772 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3663

Biowin6 (MITI Non-Linear Model): 0.2595

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5824

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.8791

BioHC Half-Life (days) : 75.6925

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 4.52 Pa (0.0339 mm Hg)

Log Koa (Koawin est ): 5.936

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.64E-007

Octanol/air (Koa) model: 2.12E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.4E-005

Mackay model : 5.31E-005

Octanol/air (Koa) model: 1.69E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 63.7605 E-12 cm3/molecule-sec

Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.013 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

3.85E-005 (Junge-Pankow, Mackay avg)

1.69E-005 (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 : 3.006E+004 L/kg (Kow method)

Log Koc: 4.478 (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 = 3.072 (BCF = 1181 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0529 days (HL = 11.29 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.506 (BCF = 3209)

Log BAF Arnot-Gobas method (upper trophic) = 3.730 (BAF = 5368)

log Kow used: 5.16 (estimated)

Volatilization from Water:

Henry LC: 0.000629 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.561 hours

Half-Life from Model Lake : 138 hours (5.75 days)

Removal In Wastewater Treatment:

Total removal: 83.31 percent

Total biodegradation: 0.67 percent

Total sludge adsorption: 79.45 percent

Total to Air: 3.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.103 1.34 1000

Water 9.86 900 1000

Soil 86.7 1.8e+003 1000

Sediment 3.39 8.1e+003 0

Persistence Time: 950 hr

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