chloromethylstyrene C9H9Cl structure

C9H9Cl structure
Molecular Formula C9H9Cl
Average mass 152.621 Da
Density 1.1±0.1 g/cm3
Boiling Point 223.4±9.0 °C at 760 mmHg
Flash Point 87.1±11.4 °C
Molar Refractivity 46.9±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 34.8±3.0 dyne/cm
Molar Volume 143.1±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 223.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 87.1±11.4 °C
Index of Refraction: 1.570
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.98
ACD/KOC (pH 5.5): 2083.68
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.98
ACD/KOC (pH 7.4): 2083.68
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 143.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 222.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.117 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 51.51
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.967 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Benzyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.07E-003 atm-m3/mole
Group Method: 2.08E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.561E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -1.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.059
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5635
Biowin2 (Non-Linear Model) : 0.2667
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6887 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5269 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2549
Biowin6 (MITI Non-Linear Model): 0.1112
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2118
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 14.5 Pa (0.109 mm Hg)
Log Koa (Koawin est ): 5.059
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-007 
Octanol/air (Koa) model: 2.81E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-006 
Mackay model : 1.65E-005 
Octanol/air (Koa) model: 2.25E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.5455 E-12 cm3/molecule-sec
Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.496 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1654
Log Koc: 3.219 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.146 (BCF = 140)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 0.000208 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.738 hours
Half-Life from Model Lake : 155.3 hours (6.47 days)
Removal In Wastewater Treatment:
Total removal: 25.20 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 17.50 percent
Total to Air: 7.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.361 5.33 1000 
Water 12.2 900 1000 
Soil 86 1.8e+003 1000 
Sediment 1.42 8.1e+003 0 
Persistence Time: 949 hr

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